GENERAL INFO

Title: Halofenozide_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344612
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: -1417.87180556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8667 -2.0181 -5.6472 7.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4660 -126.6210 -140.6238 -11.0864 -6.5559 8.1677

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Energies

Energy Value Units
SCF Done: -1417.87180556 Eh
Zero-point correction 0.336821 Eh
Thermal correction to Energy 0.358349 Eh
Thermal correction to Enthalpy 0.359294 Eh
Thermal correction to Gibbs Free Energy 0.284447 Eh
Sum of electronic and zero-point Energies -1417.534984 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 -1417.587359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8667 -2.0181 -5.6472 7.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4660 -126.6210 -140.6238 -11.0864 -6.5560 8.1677

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Energies

Energy Value Units
SCF Done: -1417.87180556 Eh

Energy Value Units
HF -1417.8718056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8667 -2.0181 -5.6472 7.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4660 -126.6210 -140.6238 -11.0864 -6.5559 8.1677

JOB |

Energies

Energy Value Units
SCF Done: -1417.87180556 Eh

Energy Value Units
HF -1417.8718056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8667 -2.0181 -5.6472 7.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4660 -126.6210 -140.6238 -11.0864 -6.5559 8.1677

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
-3.8112 -2.0145 -5.5987 7.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9314 -126.6016 -140.4407 -10.8085 -6.6104 7.9493

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