GENERAL INFO

Title: Fenvalerate_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452684
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: -1706.95444703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3288 -1.9283 -0.1320 3.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8858 -205.2150 -168.6443 3.1044 -2.7940 16.0989

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Energies

Energy Value Units
SCF Done: -1706.95444703 Eh
Zero-point correction 0.408904 Eh
Thermal correction to Energy 0.436072 Eh
Thermal correction to Enthalpy 0.437017 Eh
Thermal correction to Gibbs Free Energy 0.349067 Eh
Sum of electronic and zero-point Energies -1706.545543 Eh
Sum of electronic and thermal Energies -1706.518375 Eh
Sum of electronic and thermal Enthalpies -1706.517430 Eh
Sum of electronic and thermal Free Energies -1706.605380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3288 -1.9283 -0.1320 3.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8858 -205.2150 -168.6443 3.1044 -2.7940 16.0989

JOB |

Energies

Energy Value Units
SCF Done: -1706.95444703 Eh

Energy Value Units
HF -1706.954447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3288 -1.9283 -0.1320 3.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8858 -205.2150 -168.6443 3.1044 -2.7940 16.0989

JOB |

Energies

Energy Value Units
SCF Done: -1706.95444703 Eh

Energy Value Units
HF -1706.954447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3288 -1.9283 -0.1320 3.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8858 -205.2150 -168.6443 3.1044 -2.7940 16.0988

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.04504699 Eh

Energy Value Units
HF -1707.045047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3010 -2.0569 -0.1134 3.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5413 -204.9950 -168.6458 3.0554 -2.2396 15.8420

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