GENERAL INFO

Title: BH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337419
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: H3B
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -26.5299570534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 -0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8075 -8.6630 -9.2634 0.9632 0.2077 0.1343

JOB |

Energies

Energy Value Units
SCF Done: -26.5299570534 Eh
Zero-point correction 0.025926 Eh
Thermal correction to Energy 0.028824 Eh
Thermal correction to Enthalpy 0.029768 Eh
Thermal correction to Gibbs Free Energy 0.006660 Eh
Sum of electronic and zero-point Energies -26.504031 Eh
Sum of electronic and thermal Energies -26.501133 Eh
Sum of electronic and thermal Enthalpies -26.500189 Eh
Sum of electronic and thermal Free Energies -26.523297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 -0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8075 -8.6630 -9.2634 0.9632 0.2077 0.1343

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