GENERAL INFO

Title: benefin_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279149
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: -1269.92384176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4793 0.2843 0.6656 3.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8339 -162.6532 -136.6842 -1.2726 -0.0821 6.5448

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Energies

Energy Value Units
SCF Done: -1269.92384176 Eh
Zero-point correction 0.295187 Eh
Thermal correction to Energy 0.317666 Eh
Thermal correction to Enthalpy 0.318610 Eh
Thermal correction to Gibbs Free Energy 0.241815 Eh
Sum of electronic and zero-point Energies -1269.628655 Eh
Sum of electronic and thermal Energies -1269.606176 Eh
Sum of electronic and thermal Enthalpies -1269.605231 Eh
Sum of electronic and thermal Free Energies -1269.682027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4793 0.2843 0.6656 3.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8339 -162.6532 -136.6842 -1.2726 -0.0821 6.5448

JOB |

Energies

Energy Value Units
SCF Done: -1269.92384176 Eh

Energy Value Units
HF -1269.9238418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4793 0.2843 0.6656 3.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8339 -162.6532 -136.6842 -1.2726 -0.0821 6.5448

JOB |

Energies

Energy Value Units
SCF Done: -1269.92384176 Eh

Energy Value Units
HF -1269.9238418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4793 0.2843 0.6656 3.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8339 -162.6532 -136.6842 -1.2726 -0.0821 6.5448

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1270.00707176 Eh

Energy Value Units
HF -1270.0070718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3884 0.2735 0.6508 3.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0084 -161.5635 -135.9122 -1.2428 -0.1200 6.4806

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