GENERAL INFO

Title: Halofenozide_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344605
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1417.86445772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5188 -2.2109 -6.6603 8.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1162 -122.8213 -141.2846 -8.9223 -7.0940 8.4400

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Energies

Energy Value Units
SCF Done: -1417.86445772 Eh
Zero-point correction 0.336479 Eh
Thermal correction to Energy 0.358085 Eh
Thermal correction to Enthalpy 0.359029 Eh
Thermal correction to Gibbs Free Energy 0.283373 Eh
Sum of electronic and zero-point Energies -1417.527979 Eh
Sum of electronic and thermal Energies -1417.506372 Eh
Sum of electronic and thermal Enthalpies -1417.505428 Eh
Sum of electronic and thermal Free Energies -1417.581084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5188 -2.2109 -6.6603 8.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1162 -122.8213 -141.2846 -8.9223 -7.0940 8.4400

JOB |

Energies

Energy Value Units
SCF Done: -1417.86445772 Eh

Energy Value Units
HF -1417.8644577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5188 -2.2109 -6.6603 8.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1162 -122.8213 -141.2846 -8.9223 -7.0940 8.4400

JOB |

Energies

Energy Value Units
SCF Done: -1417.86445772 Eh

Energy Value Units
HF -1417.8644577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5188 -2.2109 -6.6603 8.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1162 -122.8213 -141.2846 -8.9223 -7.0940 8.4400

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1417.93304876 Eh

Energy Value Units
HF -1417.9330488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4651 -2.2114 -6.6244 8.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6003 -122.8425 -141.0694 -8.7153 -7.1569 8.2290

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