GENERAL INFO

Title: butafenacil_CONF563_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365472
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: -2094.12144559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9272 -1.2822 0.1356 5.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5066 -189.3221 -194.7547 -4.6118 -17.5927 -7.4884

JOB |

Energies

Energy Value Units
SCF Done: -2094.12144559 Eh
Zero-point correction 0.362810 Eh
Thermal correction to Energy 0.393725 Eh
Thermal correction to Enthalpy 0.394669 Eh
Thermal correction to Gibbs Free Energy 0.297062 Eh
Sum of electronic and zero-point Energies -2093.758636 Eh
Sum of electronic and thermal Energies -2093.727721 Eh
Sum of electronic and thermal Enthalpies -2093.726777 Eh
Sum of electronic and thermal Free Energies -2093.824384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9272 -1.2822 0.1356 5.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5066 -189.3221 -194.7547 -4.6118 -17.5927 -7.4884

JOB |

Energies

Energy Value Units
SCF Done: -2094.12144559 Eh

Energy Value Units
HF -2094.1214456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9272 -1.2822 0.1356 5.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5066 -189.3221 -194.7547 -4.6118 -17.5927 -7.4883

JOB |

Energies

Energy Value Units
SCF Done: -2094.12144559 Eh

Energy Value Units
HF -2094.1214456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9272 -1.2822 0.1356 5.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5066 -189.3221 -194.7547 -4.6118 -17.5927 -7.4883

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2094.23960591 Eh

Energy Value Units
HF -2094.2396059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0228 -1.2345 0.1757 5.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1121 -189.1621 -193.9561 -4.9887 -17.2415 -7.5083

Report data Creative Commons License
This HTML file Creative Commons License