GENERAL INFO

Title: 000186021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 Br 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -13.9645109015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6212 -0.2105 -1.1673 1.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.9113 -16.7499 -13.5127 -0.3211 -1.7806 0.6034

JOB |

Energies

Energy Value Units
SCF Done: -13.9645125686 Eh
Zero-point correction 0.005443 Eh
Thermal correction to Energy 0.007804 Eh
Thermal correction to Enthalpy 0.008748 Eh
Thermal correction to Gibbs Free Energy -0.013837 Eh
Sum of electronic and zero-point Energies -13.959069 Eh
Sum of electronic and thermal Energies -13.956709 Eh
Sum of electronic and thermal Enthalpies -13.955764 Eh
Sum of electronic and thermal Free Energies -13.978350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.3389 1.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8587 -16.8587 -12.5449 0.0000 0.0000 0.0000

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