GENERAL INFO

Title: Fenvalerate_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452682
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: -1706.95347217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3399 -1.2506 -4.6440 4.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0465 -186.5975 -212.1235 -5.9260 7.9480 12.7287

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Energies

Energy Value Units
SCF Done: -1706.95347217 Eh
Zero-point correction 0.409115 Eh
Thermal correction to Energy 0.436315 Eh
Thermal correction to Enthalpy 0.437259 Eh
Thermal correction to Gibbs Free Energy 0.348207 Eh
Sum of electronic and zero-point Energies -1706.544358 Eh
Sum of electronic and thermal Energies -1706.517157 Eh
Sum of electronic and thermal Enthalpies -1706.516213 Eh
Sum of electronic and thermal Free Energies -1706.605265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3399 -1.2506 -4.6440 4.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0465 -186.5975 -212.1236 -5.9260 7.9480 12.7287

JOB |

Energies

Energy Value Units
SCF Done: -1706.95347217 Eh

Energy Value Units
HF -1706.9534722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3399 -1.2506 -4.6440 4.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0465 -186.5975 -212.1235 -5.9260 7.9480 12.7287

JOB |

Energies

Energy Value Units
SCF Done: -1706.95347217 Eh

Energy Value Units
HF -1706.9534722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3399 -1.2506 -4.6440 4.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0465 -186.5975 -212.1235 -5.9260 7.9480 12.7287

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.04407595 Eh

Energy Value Units
HF -1707.0440759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3247 -1.1659 -4.6135 4.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4077 -186.5153 -211.8052 -5.4005 8.2908 12.5529

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