GENERAL INFO

Title: butafenacil_CONF552_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365474
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
4.9271 -1.2834 0.1359 5.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5153 -189.3260 -194.7450 -4.6197 -17.5888 -7.4863

JOB |

Energies

Energy Value Units
SCF Done: -2094.12144559 Eh
Zero-point correction 0.362809 Eh
Thermal correction to Energy 0.393726 Eh
Thermal correction to Enthalpy 0.394670 Eh
Thermal correction to Gibbs Free Energy 0.297043 Eh
Sum of electronic and zero-point Energies -2093.758636 Eh
Sum of electronic and thermal Energies -2093.727720 Eh
Sum of electronic and thermal Enthalpies -2093.726775 Eh
Sum of electronic and thermal Free Energies -2093.824402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9271 -1.2834 0.1358 5.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5153 -189.3260 -194.7450 -4.6197 -17.5888 -7.4863

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
4.9271 -1.2834 0.1358 5.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5153 -189.3260 -194.7450 -4.6197 -17.5888 -7.4863

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
4.9271 -1.2834 0.1358 5.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5153 -189.3260 -194.7450 -4.6197 -17.5888 -7.4863

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2094.23960822 Eh

Energy Value Units
HF -2094.2396082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0227 -1.2356 0.1760 5.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1211 -189.1662 -193.9464 -4.9964 -17.2375 -7.5064

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