GENERAL INFO

Title: 000141399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73384
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: -183.757918909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4945 -2.5094 1.1048 2.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2463 -56.2389 -55.7043 -0.3073 0.6020 0.6150

JOB |

Energies

Energy Value Units
SCF Done: -183.757934170 Eh
Zero-point correction 0.111393 Eh
Thermal correction to Energy 0.119436 Eh
Thermal correction to Enthalpy 0.120381 Eh
Thermal correction to Gibbs Free Energy 0.075891 Eh
Sum of electronic and zero-point Energies -183.646541 Eh
Sum of electronic and thermal Energies -183.638498 Eh
Sum of electronic and thermal Enthalpies -183.637553 Eh
Sum of electronic and thermal Free Energies -183.682043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5180 2.6159 0.8071 2.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2555 -53.4581 -55.3909 -0.7877 -0.4510 0.1809

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