GENERAL INFO

Title: Diborane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480224
Program: Gaussian 16 ES64L-G16RevC.01
Author: Marques Laranjeira, Jorge Diogo
Formula: H6B2
Calculation type: Single point Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D2H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -53.1900693020 Eh
Zero-point correction 0.061113 Eh
Thermal correction to Energy 0.064822 Eh
Thermal correction to Enthalpy 0.065766 Eh
Thermal correction to Gibbs Free Energy 0.039218 Eh
Sum of electronic and zero-point Energies -53.128956 Eh
Sum of electronic and thermal Energies -53.125247 Eh
Sum of electronic and thermal Enthalpies -53.124303 Eh
Sum of electronic and thermal Free Energies -53.150851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0206 -18.0098 -14.8967 -0.0000 -0.0000 0.0000

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