GENERAL INFO

Title: 000010897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6300
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -104.017898131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5646 -39.0999 -44.5115 0.2803 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -104.017956167 Eh
Zero-point correction 0.031679 Eh
Thermal correction to Energy 0.036722 Eh
Thermal correction to Enthalpy 0.037666 Eh
Thermal correction to Gibbs Free Energy 0.001048 Eh
Sum of electronic and zero-point Energies -103.986277 Eh
Sum of electronic and thermal Energies -103.981234 Eh
Sum of electronic and thermal Enthalpies -103.980290 Eh
Sum of electronic and thermal Free Energies -104.016908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8325 -41.8326 -44.5112 2.1941 0.0000 0.0000

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