GENERAL INFO

Title: 000061169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -102.744700786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0007 0.0001 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6462 -41.5170 -41.5170 -0.0003 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -102.744700789 Eh
Zero-point correction 0.009345 Eh
Thermal correction to Energy 0.014487 Eh
Thermal correction to Enthalpy 0.015431 Eh
Thermal correction to Gibbs Free Energy -0.019157 Eh
Sum of electronic and zero-point Energies -102.735356 Eh
Sum of electronic and thermal Energies -102.730214 Eh
Sum of electronic and thermal Enthalpies -102.729270 Eh
Sum of electronic and thermal Free Energies -102.763857 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
-41.5170 -41.5170 -31.6462 0.0000 0.0000 0.0000

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