GENERAL INFO

Title: benzofenap_CONF177_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377665
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H20Cl2N2O3
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: -2106.39497818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7567 -2.9143 -5.1740 10.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4722 -191.4029 -173.6100 -2.7887 14.8102 -5.1860

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Energies

Energy Value Units
SCF Done: -2106.39497818 Eh
Zero-point correction 0.374970 Eh
Thermal correction to Energy 0.403053 Eh
Thermal correction to Enthalpy 0.403997 Eh
Thermal correction to Gibbs Free Energy 0.314594 Eh
Sum of electronic and zero-point Energies -2106.020008 Eh
Sum of electronic and thermal Energies -2105.991925 Eh
Sum of electronic and thermal Enthalpies -2105.990981 Eh
Sum of electronic and thermal Free Energies -2106.080384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7567 -2.9143 -5.1740 10.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4722 -191.4029 -173.6100 -2.7887 14.8102 -5.1860

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Energies

Energy Value Units
SCF Done: -2106.39497818 Eh

Energy Value Units
HF -2106.3949782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7567 -2.9143 -5.1740 10.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4722 -191.4029 -173.6100 -2.7887 14.8102 -5.1860

JOB |

Energies

Energy Value Units
SCF Done: -2106.39497819 Eh

Energy Value Units
HF -2106.3949782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7567 -2.9143 -5.1740 10.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4722 -191.4029 -173.6100 -2.7887 14.8102 -5.1860

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2106.48642269 Eh

Energy Value Units
HF -2106.4864227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6219 -2.8933 -5.1866 10.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1615 -190.7055 -173.1648 -2.7159 14.9099 -5.0034

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