GENERAL INFO

Title: benefin_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378896
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: -1269.92240189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1514 0.7872 0.1176 3.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4591 -153.6428 -143.3127 5.3877 -2.0065 12.6822

JOB |

Energies

Energy Value Units
SCF Done: -1269.92240189 Eh
Zero-point correction 0.294768 Eh
Thermal correction to Energy 0.317436 Eh
Thermal correction to Enthalpy 0.318380 Eh
Thermal correction to Gibbs Free Energy 0.240696 Eh
Sum of electronic and zero-point Energies -1269.627634 Eh
Sum of electronic and thermal Energies -1269.604966 Eh
Sum of electronic and thermal Enthalpies -1269.604022 Eh
Sum of electronic and thermal Free Energies -1269.681705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1514 0.7872 0.1176 3.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4591 -153.6427 -143.3127 5.3877 -2.0065 12.6822

JOB |

Energies

Energy Value Units
SCF Done: -1269.92240189 Eh

Energy Value Units
HF -1269.9224019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1514 0.7872 0.1176 3.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4591 -153.6428 -143.3127 5.3877 -2.0065 12.6822

JOB |

Energies

Energy Value Units
SCF Done: -1269.92240189 Eh

Energy Value Units
HF -1269.9224019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1514 0.7872 0.1176 3.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4591 -153.6428 -143.3127 5.3877 -2.0065 12.6822

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1270.00557884 Eh

Energy Value Units
HF -1270.0055788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0677 0.7651 0.1224 3.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5954 -152.6812 -142.4851 5.3328 -1.9732 12.4833

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