GENERAL INFO

Title: benazolin_ethyl_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378163
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: -1564.33288323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4869 4.8875 -1.0633 5.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7017 -122.8780 -116.9136 6.9154 2.4211 1.5177

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Energies

Energy Value Units
SCF Done: -1564.33288323 Eh
Zero-point correction 0.196286 Eh
Thermal correction to Energy 0.212070 Eh
Thermal correction to Enthalpy 0.213014 Eh
Thermal correction to Gibbs Free Energy 0.150838 Eh
Sum of electronic and zero-point Energies -1564.136597 Eh
Sum of electronic and thermal Energies -1564.120813 Eh
Sum of electronic and thermal Enthalpies -1564.119869 Eh
Sum of electronic and thermal Free Energies -1564.182045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4869 4.8875 -1.0633 5.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7017 -122.8780 -116.9136 6.9154 2.4211 1.5177

JOB |

Energies

Energy Value Units
SCF Done: -1564.33288323 Eh

Energy Value Units
HF -1564.3328832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4869 4.8875 -1.0633 5.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7017 -122.8780 -116.9136 6.9154 2.4211 1.5177

JOB |

Energies

Energy Value Units
SCF Done: -1564.33288323 Eh

Energy Value Units
HF -1564.3328832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4869 4.8875 -1.0633 5.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7017 -122.8780 -116.9136 6.9154 2.4211 1.5177

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1564.39517378 Eh

Energy Value Units
HF -1564.3951738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4520 4.8120 -1.1178 4.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5686 -122.4314 -116.3552 6.6193 2.5824 1.4476

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