GENERAL INFO

Title: Bifenthrin_cis_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452343
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1800.32463949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7771 1.6555 -4.4835 5.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1053 -176.2780 -174.5369 -5.8607 -8.3574 7.4868

JOB |

Energies

Energy Value Units
SCF Done: -1800.32463949 Eh
Zero-point correction 0.398152 Eh
Thermal correction to Energy 0.425257 Eh
Thermal correction to Enthalpy 0.426202 Eh
Thermal correction to Gibbs Free Energy 0.339595 Eh
Sum of electronic and zero-point Energies -1799.926487 Eh
Sum of electronic and thermal Energies -1799.899382 Eh
Sum of electronic and thermal Enthalpies -1799.898438 Eh
Sum of electronic and thermal Free Energies -1799.985044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7771 1.6555 -4.4835 5.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1053 -176.2780 -174.5369 -5.8607 -8.3574 7.4868

JOB |

Energies

Energy Value Units
SCF Done: -1800.32463949 Eh

Energy Value Units
HF -1800.3246395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7771 1.6555 -4.4835 5.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1053 -176.2780 -174.5369 -5.8607 -8.3574 7.4868

JOB |

Energies

Energy Value Units
SCF Done: -1800.32463949 Eh

Energy Value Units
HF -1800.3246395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7771 1.6555 -4.4835 5.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1053 -176.2780 -174.5369 -5.8607 -8.3574 7.4868

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1800.41851237 Eh

Energy Value Units
HF -1800.4185124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6990 1.6506 -4.4707 5.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9915 -175.7211 -174.1255 -5.8310 -8.4115 6.8882

Report data Creative Commons License
This HTML file Creative Commons License