GENERAL INFO

Title: Bifenthrin_trans_CONF80_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452350
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: -1800.31298411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9183 1.1740 1.1146 5.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5226 -172.5375 -175.9077 -1.6338 2.7790 -0.5148

JOB |

Energies

Energy Value Units
SCF Done: -1800.31298411 Eh
Zero-point correction 0.398340 Eh
Thermal correction to Energy 0.425912 Eh
Thermal correction to Enthalpy 0.426856 Eh
Thermal correction to Gibbs Free Energy 0.335524 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 -1799.886128 Eh
Sum of electronic and thermal Free Energies -1799.977460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9183 1.1740 1.1146 5.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5226 -172.5375 -175.9077 -1.6338 2.7790 -0.5148

JOB |

Energies

Energy Value Units
SCF Done: -1800.31298411 Eh

Energy Value Units
HF -1800.3129841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9183 1.1740 1.1146 5.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5226 -172.5375 -175.9077 -1.6338 2.7790 -0.5148

JOB |

Energies

Energy Value Units
SCF Done: -1800.31298411 Eh

Energy Value Units
HF -1800.3129841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9183 1.1740 1.1146 5.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5226 -172.5375 -175.9077 -1.6338 2.7790 -0.5148

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1800.40900538 Eh

Energy Value Units
HF -1800.4090054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7003 1.1840 1.1611 4.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8998 -172.4427 -175.2782 -1.4044 2.6614 -0.6890

Report data Creative Commons License
This HTML file Creative Commons License