GENERAL INFO

Title: 000154376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Br 2
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: -488.198494723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6455 1.8460 -0.3675 1.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3473 -90.7122 -104.5283 -5.4917 1.6656 2.3203

JOB |

Energies

Energy Value Units
SCF Done: -488.198506890 Eh
Zero-point correction 0.157992 Eh
Thermal correction to Energy 0.170141 Eh
Thermal correction to Enthalpy 0.171085 Eh
Thermal correction to Gibbs Free Energy 0.116501 Eh
Sum of electronic and zero-point Energies -488.040515 Eh
Sum of electronic and thermal Energies -488.028366 Eh
Sum of electronic and thermal Enthalpies -488.027422 Eh
Sum of electronic and thermal Free Energies -488.082006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4397 1.9257 0.2407 1.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2473 -88.1892 -104.0443 4.2260 1.5931 -2.8301

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