GENERAL INFO

Title: Bifenthrin_trans_CONF138_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452348
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: -1800.31298412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9184 1.1736 1.1147 5.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5221 -172.5445 -175.9028 -1.6373 2.7804 -0.5140

JOB |

Energies

Energy Value Units
SCF Done: -1800.31298412 Eh
Zero-point correction 0.398340 Eh
Thermal correction to Energy 0.425913 Eh
Thermal correction to Enthalpy 0.426857 Eh
Thermal correction to Gibbs Free Energy 0.335522 Eh
Sum of electronic and zero-point Energies -1799.914644 Eh
Sum of electronic and thermal Energies -1799.887072 Eh
Sum of electronic and thermal Enthalpies -1799.886127 Eh
Sum of electronic and thermal Free Energies -1799.977462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9184 1.1736 1.1147 5.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5221 -172.5445 -175.9028 -1.6373 2.7804 -0.5140

JOB |

Energies

Energy Value Units
SCF Done: -1800.31298412 Eh

Energy Value Units
HF -1800.3129841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9184 1.1736 1.1147 5.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5221 -172.5445 -175.9028 -1.6373 2.7804 -0.5140

JOB |

Energies

Energy Value Units
SCF Done: -1800.31298412 Eh

Energy Value Units
HF -1800.3129841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9184 1.1736 1.1147 5.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5221 -172.5445 -175.9028 -1.6373 2.7804 -0.5140

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1800.40900549 Eh

Energy Value Units
HF -1800.4090055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7004 1.1836 1.1612 4.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8991 -172.4494 -175.2736 -1.4077 2.6628 -0.6881

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