GENERAL INFO

Title: 000036160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 8 O 1
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: -639.946289285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9684 -0.1556 -0.0058 0.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7945 -196.1642 -189.0010 -5.6192 -0.3216 -0.3424

JOB |

Energies

Energy Value Units
SCF Done: -639.946382968 Eh
Zero-point correction 0.099258 Eh
Thermal correction to Energy 0.122217 Eh
Thermal correction to Enthalpy 0.123162 Eh
Thermal correction to Gibbs Free Energy 0.037417 Eh
Sum of electronic and zero-point Energies -639.847125 Eh
Sum of electronic and thermal Energies -639.824166 Eh
Sum of electronic and thermal Enthalpies -639.823221 Eh
Sum of electronic and thermal Free Energies -639.908966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9597 -0.0025 -0.2021 0.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8212 -188.9853 -195.6769 0.1631 5.8054 -0.1223

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