GENERAL INFO

Title: 000011652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -104.014736173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.5103 0.0000 1.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2575 -38.8290 -44.4909 -0.0001 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -104.014736173 Eh
Zero-point correction 0.031542 Eh
Thermal correction to Energy 0.036353 Eh
Thermal correction to Enthalpy 0.037297 Eh
Thermal correction to Gibbs Free Energy 0.000999 Eh
Sum of electronic and zero-point Energies -103.983194 Eh
Sum of electronic and thermal Energies -103.978383 Eh
Sum of electronic and thermal Enthalpies -103.977439 Eh
Sum of electronic and thermal Free Energies -104.013737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.5103 0.0000 1.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2575 -37.1545 -44.4909 -0.0001 0.0001 0.0001

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