GENERAL INFO

Title: Fenvalerate_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452675
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: -1706.94080408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2599 -2.1542 0.3398 2.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9064 -201.3092 -173.3241 1.7691 -2.9884 11.6950

JOB |

Energies

Energy Value Units
SCF Done: -1706.94080408 Eh
Zero-point correction 0.409716 Eh
Thermal correction to Energy 0.436917 Eh
Thermal correction to Enthalpy 0.437862 Eh
Thermal correction to Gibbs Free Energy 0.349261 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 -1706.591543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2599 -2.1542 0.3398 2.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9064 -201.3092 -173.3241 1.7691 -2.9884 11.6950

JOB |

Energies

Energy Value Units
SCF Done: -1706.94080408 Eh

Energy Value Units
HF -1706.9408041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2599 -2.1542 0.3398 2.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9064 -201.3092 -173.3241 1.7691 -2.9884 11.6950

JOB |

Energies

Energy Value Units
SCF Done: -1706.94080408 Eh

Energy Value Units
HF -1706.9408041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2599 -2.1542 0.3398 2.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9064 -201.3092 -173.3241 1.7691 -2.9884 11.6950

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.03334284 Eh

Energy Value Units
HF -1707.0333428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2561 -2.2442 0.3690 2.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4281 -200.9734 -173.3142 1.7887 -2.4819 11.4784

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