GENERAL INFO

Title: butafenacil_CONF564_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365463
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2094.14503376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9978 -1.4886 3.8440 9.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0524 -181.5118 -189.8186 8.7323 -4.1685 -3.6711

JOB |

Energies

Energy Value Units
SCF Done: -2094.14503376 Eh
Zero-point correction 0.361812 Eh
Thermal correction to Energy 0.392655 Eh
Thermal correction to Enthalpy 0.393599 Eh
Thermal correction to Gibbs Free Energy 0.295846 Eh
Sum of electronic and zero-point Energies -2093.783221 Eh
Sum of electronic and thermal Energies -2093.752378 Eh
Sum of electronic and thermal Enthalpies -2093.751434 Eh
Sum of electronic and thermal Free Energies -2093.849188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9978 -1.4886 3.8440 9.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0524 -181.5118 -189.8186 8.7323 -4.1685 -3.6711

JOB |

Energies

Energy Value Units
SCF Done: -2094.14503376 Eh

Energy Value Units
HF -2094.1450338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9978 -1.4886 3.8440 9.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0524 -181.5118 -189.8186 8.7323 -4.1685 -3.6711

JOB |

Energies

Energy Value Units
SCF Done: -2094.14503376 Eh

Energy Value Units
HF -2094.1450338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9978 -1.4886 3.8440 9.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0524 -181.5118 -189.8186 8.7323 -4.1685 -3.6711

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2094.26131486 Eh

Energy Value Units
HF -2094.2613149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1777 -1.4616 3.8997 10.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2409 -181.2403 -189.2389 8.1642 -4.0055 -3.7629

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