GENERAL INFO

Title: benefin_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378901
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

JOB |

Energies

Energy Value Units
SCF Done: -1269.90793115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7291 0.4283 0.0967 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2946 -149.0682 -141.1098 -3.6694 1.7652 10.3065

JOB |

Energies

Energy Value Units
SCF Done: -1269.90793115 Eh
Zero-point correction 0.295754 Eh
Thermal correction to Energy 0.318458 Eh
Thermal correction to Enthalpy 0.319402 Eh
Thermal correction to Gibbs Free Energy 0.240966 Eh
Sum of electronic and zero-point Energies -1269.612177 Eh
Sum of electronic and thermal Energies -1269.589473 Eh
Sum of electronic and thermal Enthalpies -1269.588529 Eh
Sum of electronic and thermal Free Energies -1269.666966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7291 0.4283 0.0967 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2946 -149.0682 -141.1098 -3.6694 1.7653 10.3065

JOB |

Energies

Energy Value Units
SCF Done: -1269.90793115 Eh

Energy Value Units
HF -1269.9079311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7291 0.4283 0.0967 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2946 -149.0682 -141.1098 -3.6694 1.7653 10.3065

JOB |

Energies

Energy Value Units
SCF Done: -1269.90793115 Eh

Energy Value Units
HF -1269.9079311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7291 0.4283 0.0967 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2946 -149.0682 -141.1098 -3.6694 1.7653 10.3065

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99293192 Eh

Energy Value Units
HF -1269.9929319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6203 0.3988 0.0952 2.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3591 -147.9767 -140.2389 -3.5937 1.6888 10.0590

Report data Creative Commons License
This HTML file Creative Commons License