GENERAL INFO

Title: benthiavalicarb_CONF671_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399652
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: -1588.84918235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5165 2.2067 5.8361 9.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9554 -162.7205 -163.0384 -2.5967 -0.2136 -1.2090

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Energies

Energy Value Units
SCF Done: -1588.84918235 Eh
Zero-point correction 0.404985 Eh
Thermal correction to Energy 0.432048 Eh
Thermal correction to Enthalpy 0.432992 Eh
Thermal correction to Gibbs Free Energy 0.342317 Eh
Sum of electronic and zero-point Energies -1588.444198 Eh
Sum of electronic and thermal Energies -1588.417135 Eh
Sum of electronic and thermal Enthalpies -1588.416191 Eh
Sum of electronic and thermal Free Energies -1588.506866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5165 2.2067 5.8361 9.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9554 -162.7205 -163.0384 -2.5967 -0.2136 -1.2090

JOB |

Energies

Energy Value Units
SCF Done: -1588.84918235 Eh

Energy Value Units
HF -1588.8491824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5165 2.2067 5.8361 9.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9554 -162.7205 -163.0384 -2.5967 -0.2136 -1.2090

JOB |

Energies

Energy Value Units
SCF Done: -1588.84918235 Eh

Energy Value Units
HF -1588.8491824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5165 2.2067 5.8361 9.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9554 -162.7205 -163.0384 -2.5967 -0.2136 -1.2090

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1588.93494988 Eh

Energy Value Units
HF -1588.9349499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4749 2.1973 5.7587 8.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8384 -162.3954 -162.4702 -2.1659 -0.7227 -1.1967

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