GENERAL INFO

Title: /91 91_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475988
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: H6BN
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: -83.1289318157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7434 -0.0001 -0.0000 5.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3877 -15.9156 -15.9154 0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -83.1289318157 Eh
Zero-point correction 0.070050 Eh
Thermal correction to Energy 0.073835 Eh
Thermal correction to Enthalpy 0.074780 Eh
Thermal correction to Gibbs Free Energy 0.046607 Eh
Sum of electronic and zero-point Energies -83.058882 Eh
Sum of electronic and thermal Energies -83.055096 Eh
Sum of electronic and thermal Enthalpies -83.054152 Eh
Sum of electronic and thermal Free Energies -83.082325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7434 -0.0001 -0.0000 5.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3877 -15.9156 -15.9154 0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -83.2270855967 Eh

Energy Value Units
HF -83.2270856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4881 -0.0001 -0.0000 5.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6017 -16.2024 -16.2021 0.0001 0.0001 0.0001

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