GENERAL INFO

Title: Metaflumizone_E_CONF66_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346797
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H16F6N4O2
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: -1893.29354011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0382 3.7615 -2.2681 8.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9275 -250.7517 -209.8506 15.3302 -9.0162 20.5335

JOB |

Energies

Energy Value Units
SCF Done: -1893.29354010 Eh
Zero-point correction 0.366902 Eh
Thermal correction to Energy 0.398161 Eh
Thermal correction to Enthalpy 0.399105 Eh
Thermal correction to Gibbs Free Energy 0.294846 Eh
Sum of electronic and zero-point Energies -1892.926638 Eh
Sum of electronic and thermal Energies -1892.895379 Eh
Sum of electronic and thermal Enthalpies -1892.894435 Eh
Sum of electronic and thermal Free Energies -1892.998694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0382 3.7615 -2.2681 8.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9275 -250.7517 -209.8506 15.3302 -9.0162 20.5335

JOB |

Energies

Energy Value Units
SCF Done: -1893.29354011 Eh

Energy Value Units
HF -1893.2935401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0382 3.7615 -2.2681 8.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9275 -250.7518 -209.8506 15.3302 -9.0162 20.5335

JOB |

Energies

Energy Value Units
SCF Done: -1893.29354011 Eh

Energy Value Units
HF -1893.2935401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0382 3.7615 -2.2681 8.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9275 -250.7518 -209.8506 15.3302 -9.0162 20.5335

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.42363728 Eh

Energy Value Units
HF -1893.4236373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7389 3.8735 -2.2655 8.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3424 -249.5334 -208.9108 15.4802 -9.2119 20.2475

Report data Creative Commons License
This HTML file Creative Commons License