GENERAL INFO

Title: 000142071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -178.800322183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0020 0.0002 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5143 -52.4122 -52.4122 -0.0005 0.0046 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -178.800318790 Eh
Zero-point correction 0.019108 Eh
Thermal correction to Energy 0.025902 Eh
Thermal correction to Enthalpy 0.026846 Eh
Thermal correction to Gibbs Free Energy -0.008810 Eh
Sum of electronic and zero-point Energies -178.781211 Eh
Sum of electronic and thermal Energies -178.774417 Eh
Sum of electronic and thermal Enthalpies -178.773473 Eh
Sum of electronic and thermal Free Energies -178.809129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0019 0.0004 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3795 -51.7199 -36.2382 0.1504 -0.7271 -3.3458

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