GENERAL INFO

Title: benzofenap_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377664
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: -2106.39478607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3570 -3.8890 0.3859 4.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5435 -168.3200 -187.3995 -12.6705 3.9856 5.8266

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Energies

Energy Value Units
SCF Done: -2106.39478607 Eh
Zero-point correction 0.374917 Eh
Thermal correction to Energy 0.403233 Eh
Thermal correction to Enthalpy 0.404177 Eh
Thermal correction to Gibbs Free Energy 0.311748 Eh
Sum of electronic and zero-point Energies -2106.019869 Eh
Sum of electronic and thermal Energies -2105.991553 Eh
Sum of electronic and thermal Enthalpies -2105.990609 Eh
Sum of electronic and thermal Free Energies -2106.083038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3570 -3.8890 0.3859 4.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5435 -168.3200 -187.3995 -12.6705 3.9856 5.8267

JOB |

Energies

Energy Value Units
SCF Done: -2106.39478607 Eh

Energy Value Units
HF -2106.3947861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3570 -3.8890 0.3859 4.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5435 -168.3200 -187.3995 -12.6705 3.9856 5.8267

JOB |

Energies

Energy Value Units
SCF Done: -2106.39478607 Eh

Energy Value Units
HF -2106.3947861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3570 -3.8890 0.3859 4.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5435 -168.3200 -187.3995 -12.6705 3.9856 5.8267

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2106.48597826 Eh

Energy Value Units
HF -2106.4859783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3739 -3.7614 0.4159 4.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3542 -167.7174 -186.9509 -12.4082 4.0597 5.7947

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