GENERAL INFO

Title: fomesafen_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286455
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: -2296.76692584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6854 -4.4621 -0.9779 12.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8829 -169.2194 -181.9750 11.4532 -7.6228 -1.6267

JOB |

Energies

Energy Value Units
SCF Done: -2296.76692584 Eh
Zero-point correction 0.244786 Eh
Thermal correction to Energy 0.270128 Eh
Thermal correction to Enthalpy 0.271072 Eh
Thermal correction to Gibbs Free Energy 0.185356 Eh
Sum of electronic and zero-point Energies -2296.522139 Eh
Sum of electronic and thermal Energies -2296.496798 Eh
Sum of electronic and thermal Enthalpies -2296.495854 Eh
Sum of electronic and thermal Free Energies -2296.581570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6854 -4.4621 -0.9779 12.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8829 -169.2194 -181.9750 11.4532 -7.6228 -1.6267

JOB |

Energies

Energy Value Units
SCF Done: -2296.76692584 Eh

Energy Value Units
HF -2296.7669258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6854 -4.4621 -0.9779 12.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8829 -169.2194 -181.9750 11.4532 -7.6228 -1.6267

JOB |

Energies

Energy Value Units
SCF Done: -2296.76692584 Eh

Energy Value Units
HF -2296.7669258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6854 -4.4621 -0.9779 12.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8829 -169.2194 -181.9750 11.4532 -7.6228 -1.6267

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2296.92116108 Eh

Energy Value Units
HF -2296.9211611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4964 -4.3731 -0.8637 12.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0778 -167.1829 -180.9709 10.7093 -7.7539 -1.7287

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