Gaussian 16 is the latest version of the Gaussian series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Gaussian 16 provides a wide-ranging suite of the most advanced modeling capabilities available. You can use it to investigate the real-world chemical problems that interest you, in all of their complexity, even on modest computer hardware.

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Fundamental Capabilities

Starting from the fundamental laws of quantum mechanics, Gaussian 16 predicts the energies, molecular structures, vibrational frequencies and molecular properties of compounds and reactions in a wide variety of chemical environments. Gaussian 16’s models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally, whether due to their nature (e.g., toxicity, combustibility, radioactivity) or their inherent fleeting nature (e.g., short-lived intermediates and transition structures).

Molecular Properties in Gaussian 16:

  • Antiferromagnetic coupling
  • Atomic charges
  • ΔG of solvation
  • Dipole moment
  • Electron affinities
  • Electron density
  • Electronic circular dichroism (ECD)
  • Electrostatic potential
  • Electrostatic potential-derived charges
  • Electronic transition band shape
  • High accuracy energies
  • Hyperfine coupling constants (anisotropic)
  • Hyperfine spectra tensors (including g tensors)
  • Ionization potentials
  • IR and Raman spectra*
  • Pre-resonance Raman spectra*
  • Resonance Raman spectra
  • Molecular orbitals
  • Multipole moments
  • NMR shielding and chemical shifts
  • NMR spin-spin coupling constants
  • Optical rotations (ORD)
  • Polarizabilities/hyperpolarizabilities
  • Raman optical activity (ROA)*
  • Thermochemical analysis
  • UV/Visible spectra
  • Vibration-rotation coupling
  • Vibrational circular dichroism (VCD)*
  • Vibronic (absorption and emission) spectra

*Harmonic approx. and including anharmonic effects

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