GENERAL INFO

Title: benefin_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378900
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: -1269.92384167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4800 0.2823 0.6670 3.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8347 -162.6526 -136.6828 1.2751 0.0831 6.5438

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Energies

Energy Value Units
SCF Done: -1269.92384167 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 0.241819 Eh
Sum of electronic and zero-point Energies -1269.628654 Eh
Sum of electronic and thermal Energies -1269.606175 Eh
Sum of electronic and thermal Enthalpies -1269.605231 Eh
Sum of electronic and thermal Free Energies -1269.682023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4800 0.2823 0.6670 3.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8347 -162.6526 -136.6828 1.2751 0.0831 6.5438

JOB |

Energies

Energy Value Units
SCF Done: -1269.92384167 Eh

Energy Value Units
HF -1269.9238417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4800 0.2823 0.6670 3.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8347 -162.6526 -136.6828 1.2751 0.0831 6.5438

JOB |

Energies

Energy Value Units
SCF Done: -1269.92384167 Eh

Energy Value Units
HF -1269.9238417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4800 0.2823 0.6670 3.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8347 -162.6526 -136.6828 1.2751 0.0831 6.5438

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1270.00707159 Eh

Energy Value Units
HF -1270.0070716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3892 0.2715 0.6522 3.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0092 -161.5630 -135.9109 1.2451 0.1210 6.4797

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