GENERAL INFO

Title: 000123345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 Br 2 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: -81.9646230030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3388 1.9007 1.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9726 -35.2620 -37.0189 0.0000 0.0000 -2.2285

JOB |

Energies

Energy Value Units
SCF Done: -81.9646240181 Eh
Zero-point correction 0.014609 Eh
Thermal correction to Energy 0.018624 Eh
Thermal correction to Enthalpy 0.019569 Eh
Thermal correction to Gibbs Free Energy -0.014799 Eh
Sum of electronic and zero-point Energies -81.950015 Eh
Sum of electronic and thermal Energies -81.946000 Eh
Sum of electronic and thermal Enthalpies -81.945055 Eh
Sum of electronic and thermal Free Energies -81.979423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3474 1.8991 1.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9726 -35.0858 -37.1947 0.0000 0.0000 2.6330

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