GENERAL INFO

Title: Bifenthrin_trans_CONF82_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452351
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H22ClF3O2
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: -1800.31298408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9187 1.1739 1.1151 5.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5308 -172.5479 -175.8986 -1.6365 2.7851 -0.5102

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Energies

Energy Value Units
SCF Done: -1800.31298408 Eh
Zero-point correction 0.398340 Eh
Thermal correction to Energy 0.425914 Eh
Thermal correction to Enthalpy 0.426858 Eh
Thermal correction to Gibbs Free Energy 0.335500 Eh
Sum of electronic and zero-point Energies -1799.914644 Eh
Sum of electronic and thermal Energies -1799.887070 Eh
Sum of electronic and thermal Enthalpies -1799.886126 Eh
Sum of electronic and thermal Free Energies -1799.977484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9187 1.1739 1.1151 5.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5308 -172.5479 -175.8986 -1.6365 2.7851 -0.5102

JOB |

Energies

Energy Value Units
SCF Done: -1800.31298408 Eh

Energy Value Units
HF -1800.3129841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9187 1.1739 1.1151 5.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5308 -172.5479 -175.8986 -1.6365 2.7851 -0.5102

JOB |

Energies

Energy Value Units
SCF Done: -1800.31298408 Eh

Energy Value Units
HF -1800.3129841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9187 1.1739 1.1151 5.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5308 -172.5479 -175.8986 -1.6365 2.7851 -0.5102

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.40900528 Eh

Energy Value Units
HF -1800.4090053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7007 1.1839 1.1616 4.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9072 -172.4526 -175.2696 -1.4069 2.6672 -0.6844

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