GENERAL INFO

Title: butafenacil_CONF573_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365471
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: -2094.12144558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9271 -1.2831 0.1363 5.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5185 -189.3337 -194.7374 4.6250 17.5946 -7.4899

JOB |

Energies

Energy Value Units
SCF Done: -2094.12144558 Eh
Zero-point correction 0.362809 Eh
Thermal correction to Energy 0.393725 Eh
Thermal correction to Enthalpy 0.394669 Eh
Thermal correction to Gibbs Free Energy 0.297060 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 -2093.726776 Eh
Sum of electronic and thermal Free Energies -2093.824386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9271 -1.2831 0.1363 5.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5185 -189.3337 -194.7374 4.6250 17.5946 -7.4899

JOB |

Energies

Energy Value Units
SCF Done: -2094.12144558 Eh

Energy Value Units
HF -2094.1214456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9271 -1.2831 0.1363 5.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5185 -189.3337 -194.7374 4.6250 17.5946 -7.4899

JOB |

Energies

Energy Value Units
SCF Done: -2094.12144558 Eh

Energy Value Units
HF -2094.1214456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9271 -1.2831 0.1363 5.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5185 -189.3337 -194.7374 4.6250 17.5946 -7.4899

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2094.23960754 Eh

Energy Value Units
HF -2094.2396075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0226 -1.2354 0.1765 5.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1244 -189.1739 -193.9387 5.0018 17.2430 -7.5100

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