GENERAL INFO

Title: NH3-BH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194404
Program: Gaussian 09 AM64L-G09RevA.02
Author: Garcia Melchor, Max
Formula: H6BN
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -83.1961458290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4039 -0.0018 -0.0015 5.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1358 -15.8101 -15.8137 -0.0011 -0.0003 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -83.1961458290 Eh
Zero-point correction 0.070699 Eh
Thermal correction to Energy 0.074471 Eh
Thermal correction to Enthalpy 0.075415 Eh
Thermal correction to Gibbs Free Energy 0.047266 Eh
Sum of electronic and zero-point Energies -83.125447 Eh
Sum of electronic and thermal Energies -83.121675 Eh
Sum of electronic and thermal Enthalpies -83.120731 Eh
Sum of electronic and thermal Free Energies -83.148880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4039 -0.0018 -0.0015 5.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1358 -15.8101 -15.8137 -0.0011 -0.0003 0.0012

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