GENERAL INFO

Title: flucarbazone-Na_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431387
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11F3N4O6S
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1832.42064635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4256 4.7701 7.5716 11.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6262 -166.6786 -155.4782 -6.2045 -17.3824 -0.7201

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Energies

Energy Value Units
SCF Done: -1832.42064635 Eh
Zero-point correction 0.249139 Eh
Thermal correction to Energy 0.273424 Eh
Thermal correction to Enthalpy 0.274368 Eh
Thermal correction to Gibbs Free Energy 0.192145 Eh
Sum of electronic and zero-point Energies -1832.171507 Eh
Sum of electronic and thermal Energies -1832.147222 Eh
Sum of electronic and thermal Enthalpies -1832.146278 Eh
Sum of electronic and thermal Free Energies -1832.228501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4256 4.7701 7.5716 11.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6262 -166.6786 -155.4782 -6.2045 -17.3824 -0.7201

JOB |

Energies

Energy Value Units
SCF Done: -1832.42064635 Eh

Energy Value Units
HF -1832.4206463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4256 4.7701 7.5716 11.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6262 -166.6786 -155.4782 -6.2045 -17.3824 -0.7201

JOB |

Energies

Energy Value Units
SCF Done: -1832.42064635 Eh

Energy Value Units
HF -1832.4206463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4256 4.7701 7.5716 11.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6262 -166.6786 -155.4782 -6.2045 -17.3824 -0.7201

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1832.57429147 Eh

Energy Value Units
HF -1832.5742915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6287 4.7844 7.2514 10.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7695 -165.3557 -154.4219 -6.1035 -16.5783 -0.6688

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