GENERAL INFO

Title: Fenvalerate_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452673
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

JOB |

Energies

Energy Value Units
SCF Done: -1706.94080402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2594 -2.1552 0.3395 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9089 -201.3128 -173.3223 1.7704 -2.9912 11.6938

JOB |

Energies

Energy Value Units
SCF Done: -1706.94080402 Eh
Zero-point correction 0.409716 Eh
Thermal correction to Energy 0.436917 Eh
Thermal correction to Enthalpy 0.437861 Eh
Thermal correction to Gibbs Free Energy 0.349259 Eh
Sum of electronic and zero-point Energies -1706.531088 Eh
Sum of electronic and thermal Energies -1706.503887 Eh
Sum of electronic and thermal Enthalpies -1706.502943 Eh
Sum of electronic and thermal Free Energies -1706.591545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2594 -2.1552 0.3395 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9089 -201.3128 -173.3223 1.7704 -2.9912 11.6938

JOB |

Energies

Energy Value Units
SCF Done: -1706.94080402 Eh

Energy Value Units
HF -1706.940804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2594 -2.1552 0.3395 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9089 -201.3128 -173.3223 1.7704 -2.9912 11.6938

JOB |

Energies

Energy Value Units
SCF Done: -1706.94080402 Eh

Energy Value Units
HF -1706.940804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2594 -2.1552 0.3395 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9089 -201.3128 -173.3223 1.7704 -2.9912 11.6938

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.03334226 Eh

Energy Value Units
HF -1707.0333423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2555 -2.2452 0.3687 2.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4305 -200.9770 -173.3125 1.7903 -2.4847 11.4773

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