GENERAL INFO

Title: Halofenozide_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344609
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

JOB |

Energies

Energy Value Units
SCF Done: -1417.86483656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2261 -1.7388 -6.8675 8.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3718 -128.4168 -139.1359 -11.8146 -9.3218 0.0811

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Energies

Energy Value Units
SCF Done: -1417.86483656 Eh
Zero-point correction 0.336563 Eh
Thermal correction to Energy 0.358112 Eh
Thermal correction to Enthalpy 0.359056 Eh
Thermal correction to Gibbs Free Energy 0.284112 Eh
Sum of electronic and zero-point Energies -1417.528273 Eh
Sum of electronic and thermal Energies -1417.506724 Eh
Sum of electronic and thermal Enthalpies -1417.505780 Eh
Sum of electronic and thermal Free Energies -1417.580724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2261 -1.7388 -6.8675 8.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3718 -128.4168 -139.1359 -11.8146 -9.3218 0.0811

JOB |

Energies

Energy Value Units
SCF Done: -1417.86483656 Eh

Energy Value Units
HF -1417.8648366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2261 -1.7388 -6.8675 8.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3718 -128.4168 -139.1359 -11.8146 -9.3218 0.0811

JOB |

Energies

Energy Value Units
SCF Done: -1417.86483656 Eh

Energy Value Units
HF -1417.8648366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2261 -1.7388 -6.8675 8.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3718 -128.4168 -139.1359 -11.8146 -9.3217 0.0811

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1417.93337378 Eh

Energy Value Units
HF -1417.9333738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1743 -1.7276 -6.8347 8.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9024 -128.3054 -138.9724 -11.6026 -9.3232 0.1857

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