GENERAL INFO

Title: 000153889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -539.285092129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4345 0.0002 -0.2723 0.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8006 -160.6360 -159.4270 -0.0027 6.4187 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -539.285098553 Eh
Zero-point correction 0.116339 Eh
Thermal correction to Energy 0.135066 Eh
Thermal correction to Enthalpy 0.136010 Eh
Thermal correction to Gibbs Free Energy 0.062691 Eh
Sum of electronic and zero-point Energies -539.168759 Eh
Sum of electronic and thermal Energies -539.150033 Eh
Sum of electronic and thermal Enthalpies -539.149088 Eh
Sum of electronic and thermal Free Energies -539.222407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3982 -0.0001 0.3224 0.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2741 -160.6359 -157.6920 0.0009 -7.8427 -0.0006

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