GENERAL INFO

Title: Fenvalerate_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452671
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: -1706.93986652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8183 2.4208 0.8408 3.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6634 -200.8486 -179.1751 2.3106 1.3347 -18.0427

JOB |

Energies

Energy Value Units
SCF Done: -1706.93986652 Eh
Zero-point correction 0.409766 Eh
Thermal correction to Energy 0.436985 Eh
Thermal correction to Enthalpy 0.437929 Eh
Thermal correction to Gibbs Free Energy 0.348297 Eh
Sum of electronic and zero-point Energies -1706.530101 Eh
Sum of electronic and thermal Energies -1706.502882 Eh
Sum of electronic and thermal Enthalpies -1706.501937 Eh
Sum of electronic and thermal Free Energies -1706.591570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8183 2.4208 0.8408 3.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6633 -200.8486 -179.1751 2.3106 1.3347 -18.0427

JOB |

Energies

Energy Value Units
SCF Done: -1706.93986652 Eh

Energy Value Units
HF -1706.9398665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8183 2.4208 0.8408 3.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6634 -200.8486 -179.1751 2.3106 1.3347 -18.0427

JOB |

Energies

Energy Value Units
SCF Done: -1706.93986652 Eh

Energy Value Units
HF -1706.9398665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8183 2.4208 0.8408 3.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6634 -200.8486 -179.1751 2.3106 1.3347 -18.0427

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.03229067 Eh

Energy Value Units
HF -1707.0322907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7670 2.4678 0.8928 3.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1504 -200.4043 -179.1235 2.4666 0.9161 -17.7796

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