GENERAL INFO

Title: benthiavalicarb_CONF701_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399649
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: -1588.85052827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0414 2.9134 5.9787 6.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9588 -159.1574 -167.3969 -6.5088 -8.4561 -1.7480

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Energies

Energy Value Units
SCF Done: -1588.85052827 Eh
Zero-point correction 0.405667 Eh
Thermal correction to Energy 0.432476 Eh
Thermal correction to Enthalpy 0.433420 Eh
Thermal correction to Gibbs Free Energy 0.346557 Eh
Sum of electronic and zero-point Energies -1588.444861 Eh
Sum of electronic and thermal Energies -1588.418052 Eh
Sum of electronic and thermal Enthalpies -1588.417108 Eh
Sum of electronic and thermal Free Energies -1588.503971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0414 2.9134 5.9787 6.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9588 -159.1574 -167.3969 -6.5088 -8.4561 -1.7480

JOB |

Energies

Energy Value Units
SCF Done: -1588.85052827 Eh

Energy Value Units
HF -1588.8505283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0414 2.9134 5.9787 6.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9588 -159.1574 -167.3969 -6.5088 -8.4561 -1.7480

JOB |

Energies

Energy Value Units
SCF Done: -1588.85052827 Eh

Energy Value Units
HF -1588.8505283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0414 2.9134 5.9787 6.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9588 -159.1574 -167.3969 -6.5088 -8.4561 -1.7480

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1588.93606477 Eh

Energy Value Units
HF -1588.9360648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9944 2.9462 5.9352 6.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7947 -158.7003 -166.9402 -6.5315 -8.6771 -1.6378

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