GENERAL INFO

Title: 000169270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -348.738412009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3842 -0.0001 1.1269 2.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4183 -86.6073 -94.8078 -0.0003 4.4142 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -348.738420609 Eh
Zero-point correction 0.124356 Eh
Thermal correction to Energy 0.135841 Eh
Thermal correction to Enthalpy 0.136785 Eh
Thermal correction to Gibbs Free Energy 0.083309 Eh
Sum of electronic and zero-point Energies -348.614065 Eh
Sum of electronic and thermal Energies -348.602579 Eh
Sum of electronic and thermal Enthalpies -348.601635 Eh
Sum of electronic and thermal Free Energies -348.655111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3313 0.0000 1.2330 2.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6639 -86.6079 -94.4210 -0.0001 -1.9136 0.0001

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