GENERAL INFO

Title: Etofenprox_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452649
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C25H28O3
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: -1195.56811186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6120 1.7068 0.8817 2.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3002 -163.5290 -160.1911 -6.7351 -7.3687 10.2083

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Energies

Energy Value Units
SCF Done: -1195.56811186 Eh
Zero-point correction 0.471187 Eh
Thermal correction to Energy 0.497079 Eh
Thermal correction to Enthalpy 0.498024 Eh
Thermal correction to Gibbs Free Energy 0.414737 Eh
Sum of electronic and zero-point Energies -1195.096925 Eh
Sum of electronic and thermal Energies -1195.071033 Eh
Sum of electronic and thermal Enthalpies -1195.070088 Eh
Sum of electronic and thermal Free Energies -1195.153375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6120 1.7068 0.8817 2.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3002 -163.5290 -160.1911 -6.7351 -7.3687 10.2083

JOB |

Energies

Energy Value Units
SCF Done: -1195.56811186 Eh

Energy Value Units
HF -1195.5681119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6120 1.7068 0.8817 2.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3002 -163.5290 -160.1911 -6.7351 -7.3687 10.2083

JOB |

Energies

Energy Value Units
SCF Done: -1195.56811186 Eh

Energy Value Units
HF -1195.5681119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6120 1.7068 0.8817 2.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3002 -163.5290 -160.1911 -6.7351 -7.3687 10.2083

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1195.64953805 Eh

Energy Value Units
HF -1195.6495381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6516 1.5610 0.7968 1.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8233 -163.5506 -160.1038 -6.5464 -7.0704 9.7470

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