GENERAL INFO

Title: benefin_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279145
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: -1269.92240183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1519 0.7883 0.1164 3.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4611 -153.6415 -143.3132 -5.3886 2.0078 12.6814

JOB |

Energies

Energy Value Units
SCF Done: -1269.92240183 Eh
Zero-point correction 0.294767 Eh
Thermal correction to Energy 0.317436 Eh
Thermal correction to Enthalpy 0.318381 Eh
Thermal correction to Gibbs Free Energy 0.240679 Eh
Sum of electronic and zero-point Energies -1269.627635 Eh
Sum of electronic and thermal Energies -1269.604965 Eh
Sum of electronic and thermal Enthalpies -1269.604021 Eh
Sum of electronic and thermal Free Energies -1269.681723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1519 0.7883 0.1164 3.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4611 -153.6415 -143.3132 -5.3886 2.0078 12.6814

JOB |

Energies

Energy Value Units
SCF Done: -1269.92240183 Eh

Energy Value Units
HF -1269.9224018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1519 0.7883 0.1164 3.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4611 -153.6415 -143.3132 -5.3886 2.0078 12.6814

JOB |

Energies

Energy Value Units
SCF Done: -1269.92240183 Eh

Energy Value Units
HF -1269.9224018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1519 0.7883 0.1164 3.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4611 -153.6415 -143.3132 -5.3886 2.0078 12.6814

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1270.00557851 Eh

Energy Value Units
HF -1270.0055785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0681 0.7662 0.1213 3.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5973 -152.6800 -142.4855 -5.3337 1.9744 12.4826

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