GENERAL INFO

Title: Esfenvalerate_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452633
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C25H22ClNO3
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: -1706.95505792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1125 3.6035 -0.7663 3.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6511 -194.5737 -176.3861 -22.2995 -5.6151 -8.4842

JOB |

Energies

Energy Value Units
SCF Done: -1706.95505792 Eh
Zero-point correction 0.409426 Eh
Thermal correction to Energy 0.436520 Eh
Thermal correction to Enthalpy 0.437464 Eh
Thermal correction to Gibbs Free Energy 0.349679 Eh
Sum of electronic and zero-point Energies -1706.545632 Eh
Sum of electronic and thermal Energies -1706.518538 Eh
Sum of electronic and thermal Enthalpies -1706.517594 Eh
Sum of electronic and thermal Free Energies -1706.605379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1125 3.6035 -0.7663 3.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6511 -194.5737 -176.3861 -22.2995 -5.6151 -8.4842

JOB |

Energies

Energy Value Units
SCF Done: -1706.95505793 Eh

Energy Value Units
HF -1706.9550579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1125 3.6035 -0.7663 3.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6511 -194.5737 -176.3861 -22.2995 -5.6151 -8.4842

JOB |

Energies

Energy Value Units
SCF Done: -1706.95505793 Eh

Energy Value Units
HF -1706.9550579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1125 3.6035 -0.7663 3.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6511 -194.5737 -176.3861 -22.2995 -5.6151 -8.4842

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.04546672 Eh

Energy Value Units
HF -1707.0454667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1606 3.5937 -0.6699 3.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0555 -194.0463 -176.4801 -22.7548 -5.2831 -8.3346

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