GENERAL INFO

Title: 000154367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97743
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: -539.287443189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0042 1.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0482 -160.7757 -160.2111 -0.1756 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -539.287422361 Eh
Zero-point correction 0.116296 Eh
Thermal correction to Energy 0.135061 Eh
Thermal correction to Enthalpy 0.136005 Eh
Thermal correction to Gibbs Free Energy 0.061842 Eh
Sum of electronic and zero-point Energies -539.171127 Eh
Sum of electronic and thermal Energies -539.152362 Eh
Sum of electronic and thermal Enthalpies -539.151418 Eh
Sum of electronic and thermal Free Energies -539.225580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.0044 1.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0624 -160.7605 -159.7002 0.3828 0.0000 0.0000

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