GENERAL INFO

Title: benthiavalicarb_CONF696_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399650
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24FN3O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1588.85052812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0415 2.9132 5.9793 6.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9595 -159.1459 -167.3994 -6.5098 -8.4658 -1.7524

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Energies

Energy Value Units
SCF Done: -1588.85052812 Eh
Zero-point correction 0.405667 Eh
Thermal correction to Energy 0.432477 Eh
Thermal correction to Enthalpy 0.433421 Eh
Thermal correction to Gibbs Free Energy 0.346549 Eh
Sum of electronic and zero-point Energies -1588.444861 Eh
Sum of electronic and thermal Energies -1588.418051 Eh
Sum of electronic and thermal Enthalpies -1588.417107 Eh
Sum of electronic and thermal Free Energies -1588.503979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0415 2.9132 5.9793 6.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9595 -159.1459 -167.3994 -6.5098 -8.4658 -1.7524

JOB |

Energies

Energy Value Units
SCF Done: -1588.85052812 Eh

Energy Value Units
HF -1588.8505281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0415 2.9132 5.9793 6.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9595 -159.1459 -167.3994 -6.5098 -8.4658 -1.7524

JOB |

Energies

Energy Value Units
SCF Done: -1588.85052812 Eh

Energy Value Units
HF -1588.8505281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0415 2.9132 5.9793 6.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9595 -159.1459 -167.3994 -6.5098 -8.4658 -1.7524

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1588.93606464 Eh

Energy Value Units
HF -1588.9360646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9945 2.9460 5.9358 6.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7956 -158.6891 -166.9428 -6.5323 -8.6865 -1.6421

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