GENERAL INFO

Title: fomesafen_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365356
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H10ClF3N2O6S
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: -2296.76463254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9817 4.0921 6.0957 12.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.7502 -171.4236 -184.0989 27.2000 12.0727 2.5231

JOB |

Energies

Energy Value Units
SCF Done: -2296.76463254 Eh
Zero-point correction 0.244461 Eh
Thermal correction to Energy 0.269903 Eh
Thermal correction to Enthalpy 0.270848 Eh
Thermal correction to Gibbs Free Energy 0.185244 Eh
Sum of electronic and zero-point Energies -2296.520171 Eh
Sum of electronic and thermal Energies -2296.494729 Eh
Sum of electronic and thermal Enthalpies -2296.493785 Eh
Sum of electronic and thermal Free Energies -2296.579388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9817 4.0921 6.0957 12.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.7502 -171.4236 -184.0989 27.2000 12.0727 2.5231

JOB |

Energies

Energy Value Units
SCF Done: -2296.76463254 Eh

Energy Value Units
HF -2296.7646325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9817 4.0921 6.0957 12.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.7502 -171.4236 -184.0989 27.2000 12.0727 2.5231

JOB |

Energies

Energy Value Units
SCF Done: -2296.76463254 Eh

Energy Value Units
HF -2296.7646325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9817 4.0921 6.0957 12.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.7502 -171.4236 -184.0989 27.2000 12.0727 2.5231

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2296.91878825 Eh

Energy Value Units
HF -2296.9187882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8058 4.0740 5.9645 12.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9720 -170.5072 -182.5683 27.0516 11.3612 2.6859

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