GENERAL INFO

Title: 000158627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96970
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: -513.741990799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1913 -0.8346 1.5772 2.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6666 -126.9675 -126.8195 -2.5727 -2.8399 0.7735

JOB |

Energies

Energy Value Units
SCF Done: -513.742003689 Eh
Zero-point correction 0.136914 Eh
Thermal correction to Energy 0.151506 Eh
Thermal correction to Enthalpy 0.152450 Eh
Thermal correction to Gibbs Free Energy 0.090879 Eh
Sum of electronic and zero-point Energies -513.605090 Eh
Sum of electronic and thermal Energies -513.590498 Eh
Sum of electronic and thermal Enthalpies -513.589554 Eh
Sum of electronic and thermal Free Energies -513.651125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1915 -0.4269 -1.7324 2.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2647 -126.1947 -126.0946 2.7973 -0.9246 -0.5666

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