GENERAL INFO

Title: 000119363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 6 O 1
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: -613.234521198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1783 -0.1117 -0.0002 0.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6868 -156.7917 -166.5611 -1.5185 0.0011 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -613.234508026 Eh
Zero-point correction 0.099457 Eh
Thermal correction to Energy 0.117896 Eh
Thermal correction to Enthalpy 0.118840 Eh
Thermal correction to Gibbs Free Energy 0.047155 Eh
Sum of electronic and zero-point Energies -613.135051 Eh
Sum of electronic and thermal Energies -613.116612 Eh
Sum of electronic and thermal Enthalpies -613.115668 Eh
Sum of electronic and thermal Free Energies -613.187353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1820 0.1055 -0.0002 0.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8712 -156.6465 -166.5611 -1.1947 -0.0011 -0.0011

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