GENERAL INFO

Title: 000136384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 6
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: -156.311162804 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
-102.3134 -98.0894 -98.0956 -0.0012 0.0007 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -156.311174935 Eh
Zero-point correction 0.013136 Eh
Thermal correction to Energy 0.024593 Eh
Thermal correction to Enthalpy 0.025537 Eh
Thermal correction to Gibbs Free Energy -0.028966 Eh
Sum of electronic and zero-point Energies -156.298039 Eh
Sum of electronic and thermal Energies -156.286582 Eh
Sum of electronic and thermal Enthalpies -156.285638 Eh
Sum of electronic and thermal Free Energies -156.340141 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
-102.3133 -98.0883 -98.0969 -0.0028 0.0001 -0.0012

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