GENERAL INFO

Title: 000006588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Br 4
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: -130.792117561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 1.5925 1.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4179 -72.0423 -70.2160 -0.5093 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -130.792184654 Eh
Zero-point correction 0.035426 Eh
Thermal correction to Energy 0.043451 Eh
Thermal correction to Enthalpy 0.044395 Eh
Thermal correction to Gibbs Free Energy -0.002171 Eh
Sum of electronic and zero-point Energies -130.756759 Eh
Sum of electronic and thermal Energies -130.748733 Eh
Sum of electronic and thermal Enthalpies -130.747789 Eh
Sum of electronic and thermal Free Energies -130.794356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -1.5925 1.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3108 -72.1482 -69.7362 0.7794 -0.0003 0.0002

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