GENERAL INFO

Title: benefin_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378899
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16F3N3O4
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: -1269.92262836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1842 0.0164 0.1608 3.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8810 -161.7695 -137.4808 -0.8556 0.4287 -7.2420

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Energies

Energy Value Units
SCF Done: -1269.92262836 Eh
Zero-point correction 0.295385 Eh
Thermal correction to Energy 0.317664 Eh
Thermal correction to Enthalpy 0.318608 Eh
Thermal correction to Gibbs Free Energy 0.242763 Eh
Sum of electronic and zero-point Energies -1269.627244 Eh
Sum of electronic and thermal Energies -1269.604964 Eh
Sum of electronic and thermal Enthalpies -1269.604020 Eh
Sum of electronic and thermal Free Energies -1269.679865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1842 0.0164 0.1608 3.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8810 -161.7694 -137.4808 -0.8556 0.4287 -7.2420

JOB |

Energies

Energy Value Units
SCF Done: -1269.92262836 Eh

Energy Value Units
HF -1269.9226284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1842 0.0164 0.1608 3.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8810 -161.7695 -137.4808 -0.8556 0.4287 -7.2420

JOB |

Energies

Energy Value Units
SCF Done: -1269.92262836 Eh

Energy Value Units
HF -1269.9226284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1842 0.0164 0.1608 3.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8810 -161.7695 -137.4808 -0.8556 0.4287 -7.2420

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1270.00576320 Eh

Energy Value Units
HF -1270.0057632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1128 0.0176 0.1630 3.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9942 -160.6600 -136.6798 -0.8387 0.3827 -7.1825

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