GENERAL INFO

Title: 000154509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 4
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: -513.742573059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6408 0.0000 -1.4079 2.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8943 -132.1766 -127.1377 -0.0001 -0.0694 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -513.742563939 Eh
Zero-point correction 0.136929 Eh
Thermal correction to Energy 0.152432 Eh
Thermal correction to Enthalpy 0.153377 Eh
Thermal correction to Gibbs Free Energy 0.088971 Eh
Sum of electronic and zero-point Energies -513.605635 Eh
Sum of electronic and thermal Energies -513.590132 Eh
Sum of electronic and thermal Enthalpies -513.589187 Eh
Sum of electronic and thermal Free Energies -513.653593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5892 0.0001 -1.5008 2.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4581 -132.1764 -126.2328 0.0000 -1.9092 -0.0004

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