GENERAL INFO

Title: benazolin_ethyl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378165
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

JOB |

Energies

Energy Value Units
SCF Done: -1564.33265392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8933 5.0420 -1.1331 5.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1200 -121.9509 -116.2629 10.0238 3.3221 2.4738

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Energies

Energy Value Units
SCF Done: -1564.33265392 Eh
Zero-point correction 0.196416 Eh
Thermal correction to Energy 0.212092 Eh
Thermal correction to Enthalpy 0.213036 Eh
Thermal correction to Gibbs Free Energy 0.151488 Eh
Sum of electronic and zero-point Energies -1564.136237 Eh
Sum of electronic and thermal Energies -1564.120562 Eh
Sum of electronic and thermal Enthalpies -1564.119618 Eh
Sum of electronic and thermal Free Energies -1564.181166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8933 5.0420 -1.1331 5.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1200 -121.9509 -116.2629 10.0238 3.3221 2.4738

JOB |

Energies

Energy Value Units
SCF Done: -1564.33265392 Eh

Energy Value Units
HF -1564.3326539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8933 5.0420 -1.1331 5.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1200 -121.9509 -116.2629 10.0238 3.3221 2.4738

JOB |

Energies

Energy Value Units
SCF Done: -1564.33265392 Eh

Energy Value Units
HF -1564.3326539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8933 5.0420 -1.1331 5.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1200 -121.9509 -116.2629 10.0238 3.3221 2.4738

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1564.39497185 Eh

Energy Value Units
HF -1564.3949719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8428 4.9601 -1.1808 5.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0006 -121.5722 -115.6668 9.7248 3.4720 2.4179

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