GENERAL INFO

Title: triafamone_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430841
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: -1834.57299203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4620 -3.5341 -7.1662 8.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8546 -155.7547 -159.1320 -12.1693 0.1820 0.2888

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Energies

Energy Value Units
SCF Done: -1834.57299202 Eh
Zero-point correction 0.278786 Eh
Thermal correction to Energy 0.304397 Eh
Thermal correction to Enthalpy 0.305341 Eh
Thermal correction to Gibbs Free Energy 0.222171 Eh
Sum of electronic and zero-point Energies -1834.294206 Eh
Sum of electronic and thermal Energies -1834.268595 Eh
Sum of electronic and thermal Enthalpies -1834.267651 Eh
Sum of electronic and thermal Free Energies -1834.350821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4620 -3.5341 -7.1662 8.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8546 -155.7547 -159.1320 -12.1693 0.1820 0.2888

JOB |

Energies

Energy Value Units
SCF Done: -1834.57299203 Eh

Energy Value Units
HF -1834.572992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4620 -3.5341 -7.1662 8.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8546 -155.7547 -159.1320 -12.1693 0.1820 0.2888

JOB |

Energies

Energy Value Units
SCF Done: -1834.57299203 Eh

Energy Value Units
HF -1834.572992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4620 -3.5341 -7.1662 8.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8546 -155.7547 -159.1320 -12.1693 0.1820 0.2888

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.72232225 Eh

Energy Value Units
HF -1834.7223222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3420 -3.4344 -7.1399 8.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8927 -154.7847 -158.4051 -12.0304 0.3873 0.6925

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