GENERAL INFO

Title: Halofenozide_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344613
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H19ClN2O2
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: -1417.87180552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8665 -2.0184 -5.6471 7.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4635 -126.6250 -140.6223 -11.0902 -6.5558 8.1675

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Energies

Energy Value Units
SCF Done: -1417.87180552 Eh
Zero-point correction 0.336821 Eh
Thermal correction to Energy 0.358350 Eh
Thermal correction to Enthalpy 0.359294 Eh
Thermal correction to Gibbs Free Energy 0.284445 Eh
Sum of electronic and zero-point Energies -1417.534985 Eh
Sum of electronic and thermal Energies -1417.513456 Eh
Sum of electronic and thermal Enthalpies -1417.512512 Eh
Sum of electronic and thermal Free Energies -1417.587361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8665 -2.0184 -5.6471 7.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4635 -126.6250 -140.6223 -11.0902 -6.5558 8.1675

JOB |

Energies

Energy Value Units
SCF Done: -1417.87180552 Eh

Energy Value Units
HF -1417.8718055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8665 -2.0184 -5.6471 7.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4635 -126.6250 -140.6223 -11.0902 -6.5558 8.1675

JOB |

Energies

Energy Value Units
SCF Done: -1417.87180552 Eh

Energy Value Units
HF -1417.8718055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8665 -2.0184 -5.6471 7.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4635 -126.6250 -140.6223 -11.0902 -6.5558 8.1675

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1417.94065676 Eh

Energy Value Units
HF -1417.9406568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8110 -2.0148 -5.5985 7.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9290 -126.6055 -140.4394 -10.8123 -6.6102 7.9491

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