GENERAL INFO

Title: butafenacil_CONF557_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365473
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H18ClF3N2O6
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: -2094.12147223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5021 0.0453 2.6729 6.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8876 -188.6480 -192.7839 1.0322 -6.2675 -6.0268

JOB |

Energies

Energy Value Units
SCF Done: -2094.12147223 Eh
Zero-point correction 0.362748 Eh
Thermal correction to Energy 0.393705 Eh
Thermal correction to Enthalpy 0.394649 Eh
Thermal correction to Gibbs Free Energy 0.296653 Eh
Sum of electronic and zero-point Energies -2093.758724 Eh
Sum of electronic and thermal Energies -2093.727768 Eh
Sum of electronic and thermal Enthalpies -2093.726823 Eh
Sum of electronic and thermal Free Energies -2093.824819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5021 0.0453 2.6729 6.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8876 -188.6480 -192.7839 1.0322 -6.2675 -6.0268

JOB |

Energies

Energy Value Units
SCF Done: -2094.12147223 Eh

Energy Value Units
HF -2094.1214722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5021 0.0453 2.6729 6.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8876 -188.6480 -192.7839 1.0322 -6.2675 -6.0268

JOB |

Energies

Energy Value Units
SCF Done: -2094.12147223 Eh

Energy Value Units
HF -2094.1214722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5021 0.0453 2.6729 6.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8876 -188.6480 -192.7839 1.0322 -6.2675 -6.0268

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2094.23957882 Eh

Energy Value Units
HF -2094.2395788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5948 0.0787 2.6755 6.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5389 -188.4678 -192.0416 0.5382 -6.1233 -6.0417

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