GENERAL INFO

Title: benazolin_ethyl_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378162
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H10ClNO3S
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: -1564.33317778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3667 4.6620 3.3837 6.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6978 -122.9651 -107.5276 4.7444 -5.8665 0.8540

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Energies

Energy Value Units
SCF Done: -1564.33317778 Eh
Zero-point correction 0.196213 Eh
Thermal correction to Energy 0.212045 Eh
Thermal correction to Enthalpy 0.212989 Eh
Thermal correction to Gibbs Free Energy 0.150360 Eh
Sum of electronic and zero-point Energies -1564.136965 Eh
Sum of electronic and thermal Energies -1564.121133 Eh
Sum of electronic and thermal Enthalpies -1564.120189 Eh
Sum of electronic and thermal Free Energies -1564.182818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3667 4.6620 3.3837 6.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6978 -122.9651 -107.5276 4.7444 -5.8665 0.8540

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Energies

Energy Value Units
SCF Done: -1564.33317778 Eh

Energy Value Units
HF -1564.3331778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3667 4.6620 3.3837 6.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6978 -122.9651 -107.5276 4.7444 -5.8665 0.8540

JOB |

Energies

Energy Value Units
SCF Done: -1564.33317778 Eh

Energy Value Units
HF -1564.3331778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3667 4.6620 3.3837 6.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6978 -122.9651 -107.5276 4.7444 -5.8665 0.8540

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1564.39531524 Eh

Energy Value Units
HF -1564.3953152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4563 4.5792 3.3919 6.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6265 -122.5304 -107.0811 4.4841 -6.0055 0.7017

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