GENERAL INFO

Title: triafamone_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430839
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F3N4O5S
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: -1834.57229563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7579 3.9370 -7.4758 8.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6016 -136.5630 -176.5365 7.7700 7.4143 -4.8535

JOB |

Energies

Energy Value Units
SCF Done: -1834.57229563 Eh
Zero-point correction 0.278989 Eh
Thermal correction to Energy 0.304476 Eh
Thermal correction to Enthalpy 0.305420 Eh
Thermal correction to Gibbs Free Energy 0.222632 Eh
Sum of electronic and zero-point Energies -1834.293307 Eh
Sum of electronic and thermal Energies -1834.267820 Eh
Sum of electronic and thermal Enthalpies -1834.266876 Eh
Sum of electronic and thermal Free Energies -1834.349664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7579 3.9370 -7.4758 8.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6016 -136.5630 -176.5365 7.7700 7.4143 -4.8535

JOB |

Energies

Energy Value Units
SCF Done: -1834.57229563 Eh

Energy Value Units
HF -1834.5722956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7579 3.9370 -7.4758 8.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6016 -136.5630 -176.5365 7.7700 7.4143 -4.8535

JOB |

Energies

Energy Value Units
SCF Done: -1834.57229563 Eh

Energy Value Units
HF -1834.5722956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7579 3.9370 -7.4758 8.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6016 -136.5630 -176.5365 7.7700 7.4143 -4.8535

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.72166180 Eh

Energy Value Units
HF -1834.7216618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5924 3.7735 -7.4369 8.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6284 -136.6948 -174.9269 7.8326 7.2033 -4.9904

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