GENERAL INFO

Title: benzofenap_CONF149_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377667
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: -2106.39811116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0361 7.5684 0.2314 8.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8882 -177.0167 -188.3211 4.3400 -19.5731 3.3467

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Energies

Energy Value Units
SCF Done: -2106.39811116 Eh
Zero-point correction 0.374610 Eh
Thermal correction to Energy 0.402988 Eh
Thermal correction to Enthalpy 0.403932 Eh
Thermal correction to Gibbs Free Energy 0.313139 Eh
Sum of electronic and zero-point Energies -2106.023501 Eh
Sum of electronic and thermal Energies -2105.995123 Eh
Sum of electronic and thermal Enthalpies -2105.994179 Eh
Sum of electronic and thermal Free Energies -2106.084972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0361 7.5684 0.2314 8.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8882 -177.0167 -188.3211 4.3400 -19.5731 3.3467

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Energies

Energy Value Units
SCF Done: -2106.39811116 Eh

Energy Value Units
HF -2106.3981112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0361 7.5684 0.2314 8.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8882 -177.0167 -188.3211 4.3400 -19.5731 3.3467

JOB |

Energies

Energy Value Units
SCF Done: -2106.39811116 Eh

Energy Value Units
HF -2106.3981112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0361 7.5684 0.2314 8.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8882 -177.0167 -188.3211 4.3400 -19.5731 3.3467

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2106.48921249 Eh

Energy Value Units
HF -2106.4892125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0564 7.5194 0.2976 8.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5775 -176.4831 -187.9263 4.3470 -19.2145 3.1672

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