GENERAL INFO

Title: NH2-BH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194402
Program: Gaussian 09 ES64L-G09RevE.01
Author: Garcia Melchor, Max
Formula: H4BN
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -82.0200691210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 1.8572 1.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0152 -12.9759 -12.9514 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -82.0200691210 Eh
Zero-point correction 0.048343 Eh
Thermal correction to Energy 0.051563 Eh
Thermal correction to Enthalpy 0.052507 Eh
Thermal correction to Gibbs Free Energy 0.026593 Eh
Sum of electronic and zero-point Energies -81.971726 Eh
Sum of electronic and thermal Energies -81.968506 Eh
Sum of electronic and thermal Enthalpies -81.967562 Eh
Sum of electronic and thermal Free Energies -81.993476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 1.8572 1.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0152 -12.9759 -12.9514 -0.0000 -0.0000 0.0000

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