GENERAL INFO

Title: 000153879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98010
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: -513.730491021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6950 0.4928 -0.0012 1.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3608 -129.9796 -125.2267 3.4096 -0.0009 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -513.730458420 Eh
Zero-point correction 0.136695 Eh
Thermal correction to Energy 0.152319 Eh
Thermal correction to Enthalpy 0.153263 Eh
Thermal correction to Gibbs Free Energy 0.088416 Eh
Sum of electronic and zero-point Energies -513.593763 Eh
Sum of electronic and thermal Energies -513.578140 Eh
Sum of electronic and thermal Enthalpies -513.577195 Eh
Sum of electronic and thermal Free Energies -513.642042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7551 0.1860 0.0003 1.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2237 -128.5086 -125.2276 -4.7369 -0.0023 -0.0087

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