GENERAL INFO

Title: 000181213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106284
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: -513.743808619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0498 -0.8858 1.2062 2.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1950 -131.6019 -127.6733 -3.1266 -2.8268 -2.9425

JOB |

Energies

Energy Value Units
SCF Done: -513.743836900 Eh
Zero-point correction 0.137320 Eh
Thermal correction to Energy 0.152675 Eh
Thermal correction to Enthalpy 0.153619 Eh
Thermal correction to Gibbs Free Energy 0.089635 Eh
Sum of electronic and zero-point Energies -513.606517 Eh
Sum of electronic and thermal Energies -513.591162 Eh
Sum of electronic and thermal Enthalpies -513.590218 Eh
Sum of electronic and thermal Free Energies -513.654202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0482 1.3099 -0.7266 2.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2128 -127.8403 -130.6522 2.7333 3.3251 -3.7496

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