GENERAL INFO

Title: 000007839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -105.254596695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0049 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9029 -42.0524 -43.2313 -0.0650 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -105.254593512 Eh
Zero-point correction 0.055892 Eh
Thermal correction to Energy 0.061272 Eh
Thermal correction to Enthalpy 0.062217 Eh
Thermal correction to Gibbs Free Energy 0.024415 Eh
Sum of electronic and zero-point Energies -105.198702 Eh
Sum of electronic and thermal Energies -105.193321 Eh
Sum of electronic and thermal Enthalpies -105.192377 Eh
Sum of electronic and thermal Free Energies -105.230178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0049 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8798 -42.0758 -43.2314 0.4583 -0.0001 0.0000

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