GENERAL INFO

Title: Esfenvalerate_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452632
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: -1706.95414549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2703 -1.7266 -4.5076 4.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1373 -182.6798 -194.1699 -14.3354 -4.9423 -8.6997

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Energies

Energy Value Units
SCF Done: -1706.95414549 Eh
Zero-point correction 0.409224 Eh
Thermal correction to Energy 0.436431 Eh
Thermal correction to Enthalpy 0.437375 Eh
Thermal correction to Gibbs Free Energy 0.348490 Eh
Sum of electronic and zero-point Energies -1706.544922 Eh
Sum of electronic and thermal Energies -1706.517715 Eh
Sum of electronic and thermal Enthalpies -1706.516771 Eh
Sum of electronic and thermal Free Energies -1706.605656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2703 -1.7266 -4.5076 4.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1373 -182.6798 -194.1699 -14.3354 -4.9423 -8.6997

JOB |

Energies

Energy Value Units
SCF Done: -1706.95414549 Eh

Energy Value Units
HF -1706.9541455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2703 -1.7266 -4.5076 4.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1372 -182.6798 -194.1699 -14.3354 -4.9423 -8.6997

JOB |

Energies

Energy Value Units
SCF Done: -1706.95414549 Eh

Energy Value Units
HF -1706.9541455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2703 -1.7266 -4.5076 4.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1373 -182.6798 -194.1699 -14.3354 -4.9423 -8.6997

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.04444318 Eh

Energy Value Units
HF -1707.0444432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2866 -1.7715 -4.3379 4.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3277 -182.4828 -193.8750 -14.6671 -5.0713 -8.5648

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