GENERAL INFO

Title: fomesafen_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365358
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: -2296.76464313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0019 4.0555 6.2128 12.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0079 -171.3903 -184.2499 27.5358 11.5408 2.4899

JOB |

Energies

Energy Value Units
SCF Done: -2296.76464313 Eh
Zero-point correction 0.244471 Eh
Thermal correction to Energy 0.269926 Eh
Thermal correction to Enthalpy 0.270871 Eh
Thermal correction to Gibbs Free Energy 0.184859 Eh
Sum of electronic and zero-point Energies -2296.520172 Eh
Sum of electronic and thermal Energies -2296.494717 Eh
Sum of electronic and thermal Enthalpies -2296.493772 Eh
Sum of electronic and thermal Free Energies -2296.579784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0019 4.0555 6.2128 12.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0079 -171.3903 -184.2499 27.5358 11.5408 2.4899

JOB |

Energies

Energy Value Units
SCF Done: -2296.76464313 Eh

Energy Value Units
HF -2296.7646431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0019 4.0555 6.2128 12.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0079 -171.3903 -184.2499 27.5358 11.5408 2.4899

JOB |

Energies

Energy Value Units
SCF Done: -2296.76464313 Eh

Energy Value Units
HF -2296.7646431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0019 4.0555 6.2128 12.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0079 -171.3903 -184.2499 27.5358 11.5408 2.4899

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2296.91879532 Eh

Energy Value Units
HF -2296.9187953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8198 4.0438 6.0756 12.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.3114 -170.4770 -182.7113 27.3389 10.8584 2.6533

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