GENERAL INFO

Title: 000153891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 7
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: -552.058714105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5262 0.5630 -0.0025 0.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3627 -171.4063 -172.0049 2.8999 -0.0102 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -552.058731935 Eh
Zero-point correction 0.105910 Eh
Thermal correction to Energy 0.126284 Eh
Thermal correction to Enthalpy 0.127228 Eh
Thermal correction to Gibbs Free Energy 0.049616 Eh
Sum of electronic and zero-point Energies -551.952822 Eh
Sum of electronic and thermal Energies -551.932448 Eh
Sum of electronic and thermal Enthalpies -551.931504 Eh
Sum of electronic and thermal Free Energies -552.009116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5567 0.5335 -0.0002 0.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4349 -170.9484 -172.0051 2.8625 -0.0013 0.0004

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