GENERAL INFO

Title: 000061179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45015
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: -130.789225935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2559 -0.2095 1.3136 1.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5945 -71.3429 -70.1797 0.1456 -0.8190 -0.1987

JOB |

Energies

Energy Value Units
SCF Done: -130.789199719 Eh
Zero-point correction 0.034831 Eh
Thermal correction to Energy 0.043037 Eh
Thermal correction to Enthalpy 0.043981 Eh
Thermal correction to Gibbs Free Energy -0.002425 Eh
Sum of electronic and zero-point Energies -130.754369 Eh
Sum of electronic and thermal Energies -130.746163 Eh
Sum of electronic and thermal Enthalpies -130.745219 Eh
Sum of electronic and thermal Free Energies -130.791624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3167 0.0003 1.3172 1.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5196 -71.3771 -69.7982 -0.0003 1.1045 -0.0005

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