GENERAL INFO

Title: Fenvalerate_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452683
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: -1706.95347219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3401 -1.2525 -4.6438 4.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0635 -186.5782 -212.1248 -5.9215 7.9605 12.7106

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Energies

Energy Value Units
SCF Done: -1706.95347219 Eh
Zero-point correction 0.409114 Eh
Thermal correction to Energy 0.436314 Eh
Thermal correction to Enthalpy 0.437258 Eh
Thermal correction to Gibbs Free Energy 0.348216 Eh
Sum of electronic and zero-point Energies -1706.544358 Eh
Sum of electronic and thermal Energies -1706.517158 Eh
Sum of electronic and thermal Enthalpies -1706.516214 Eh
Sum of electronic and thermal Free Energies -1706.605256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3401 -1.2525 -4.6438 4.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0635 -186.5782 -212.1248 -5.9215 7.9605 12.7106

JOB |

Energies

Energy Value Units
SCF Done: -1706.95347219 Eh

Energy Value Units
HF -1706.9534722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3401 -1.2525 -4.6438 4.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0635 -186.5781 -212.1248 -5.9215 7.9605 12.7106

JOB |

Energies

Energy Value Units
SCF Done: -1706.95347219 Eh

Energy Value Units
HF -1706.9534722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3401 -1.2525 -4.6438 4.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0635 -186.5781 -212.1248 -5.9215 7.9605 12.7106

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1707.04407558 Eh

Energy Value Units
HF -1707.0440756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3249 -1.1679 -4.6132 4.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4245 -186.4962 -211.8063 -5.3960 8.3034 12.5348

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