GENERAL INFO

Title: 000093877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 3
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: -387.995672369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2925 0.6371 -0.0001 2.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9060 -98.0283 -102.0313 -4.2486 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -387.995664825 Eh
Zero-point correction 0.151065 Eh
Thermal correction to Energy 0.163687 Eh
Thermal correction to Enthalpy 0.164631 Eh
Thermal correction to Gibbs Free Energy 0.109437 Eh
Sum of electronic and zero-point Energies -387.844600 Eh
Sum of electronic and thermal Energies -387.831978 Eh
Sum of electronic and thermal Enthalpies -387.831034 Eh
Sum of electronic and thermal Free Energies -387.886227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8258 1.5253 0.0001 2.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9200 -93.3761 -102.0309 4.6353 0.0002 0.0004

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