GENERAL INFO

Title: 000007889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Br 2
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: -183.761356316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6469 1.9796 -1.1350 2.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3402 -57.4583 -55.6205 4.5480 0.0464 0.1496

JOB |

Energies

Energy Value Units
SCF Done: -183.761388510 Eh
Zero-point correction 0.111374 Eh
Thermal correction to Energy 0.119478 Eh
Thermal correction to Enthalpy 0.120422 Eh
Thermal correction to Gibbs Free Energy 0.075766 Eh
Sum of electronic and zero-point Energies -183.650015 Eh
Sum of electronic and thermal Energies -183.641911 Eh
Sum of electronic and thermal Enthalpies -183.640966 Eh
Sum of electronic and thermal Free Energies -183.685623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1255 2.3903 0.9699 2.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3184 -53.5496 -55.4200 -3.4586 -0.1882 0.5500

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