GENERAL INFO

Title: /6 6_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475253
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H6BF6N3O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -1246.80116407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9472 0.0000 -0.8878 10.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8335 -121.1856 -116.4949 -0.0000 5.3709 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1246.80116407 Eh
Zero-point correction 0.170288 Eh
Thermal correction to Energy 0.187562 Eh
Thermal correction to Enthalpy 0.188506 Eh
Thermal correction to Gibbs Free Energy 0.122540 Eh
Sum of electronic and zero-point Energies -1246.630876 Eh
Sum of electronic and thermal Energies -1246.613602 Eh
Sum of electronic and thermal Enthalpies -1246.612658 Eh
Sum of electronic and thermal Free Energies -1246.678624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9472 0.0000 -0.8878 10.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8335 -121.1856 -116.4949 -0.0000 5.3709 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1248.23137294 Eh

Energy Value Units
HF -1248.2313729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9225 0.0000 -0.8765 10.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8238 -121.7196 -117.0930 -0.0000 5.4198 0.0000

Report data Creative Commons License
This HTML file Creative Commons License