GENERAL INFO

Title: Fipronil_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352448
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H4Cl2F6N4OS
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: -2671.96858291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1440 -2.6282 -2.3466 5.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7164 -168.0646 -180.3972 -7.1852 -2.1635 -7.9600

JOB |

Energies

Energy Value Units
SCF Done: -2671.96858291 Eh
Zero-point correction 0.159854 Eh
Thermal correction to Energy 0.184201 Eh
Thermal correction to Enthalpy 0.185146 Eh
Thermal correction to Gibbs Free Energy 0.100572 Eh
Sum of electronic and zero-point Energies -2671.808729 Eh
Sum of electronic and thermal Energies -2671.784381 Eh
Sum of electronic and thermal Enthalpies -2671.783437 Eh
Sum of electronic and thermal Free Energies -2671.868011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1440 -2.6282 -2.3466 5.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7164 -168.0646 -180.3972 -7.1852 -2.1635 -7.9600

JOB |

Energies

Energy Value Units
SCF Done: -2671.96858291 Eh

Energy Value Units
HF -2671.9685829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1440 -2.6282 -2.3466 5.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7164 -168.0646 -180.3972 -7.1852 -2.1635 -7.9600

JOB |

Energies

Energy Value Units
SCF Done: -2671.96858291 Eh

Energy Value Units
HF -2671.9685829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1440 -2.6282 -2.3466 5.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7164 -168.0646 -180.3972 -7.1852 -2.1635 -7.9600

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2672.09732935 Eh

Energy Value Units
HF -2672.0973294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2612 -2.7138 -2.4565 5.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0309 -167.2008 -178.4091 -7.5953 -2.8326 -7.8722

Report data Creative Commons License
This HTML file Creative Commons License