GENERAL INFO

Title: 000123346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 Br 1 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -69.2135396167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0130 -0.7701 -2.1427 2.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6941 -20.7883 -22.8213 -0.9835 -2.7485 -0.8391

JOB |

Energies

Energy Value Units
SCF Done: -69.2135345894 Eh
Zero-point correction 0.024672 Eh
Thermal correction to Energy 0.027806 Eh
Thermal correction to Enthalpy 0.028750 Eh
Thermal correction to Gibbs Free Energy -0.000075 Eh
Sum of electronic and zero-point Energies -69.188862 Eh
Sum of electronic and thermal Energies -69.185729 Eh
Sum of electronic and thermal Enthalpies -69.184785 Eh
Sum of electronic and thermal Free Energies -69.213610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1228 0.0014 2.2247 2.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1501 -20.4867 -23.6329 -0.0018 3.9352 -0.0001

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