GENERAL INFO

Title: 000011842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -270.232486225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 2.6887 0.0000 2.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9767 -71.9952 -83.1352 -0.0016 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -270.232486221 Eh
Zero-point correction 0.068268 Eh
Thermal correction to Energy 0.077139 Eh
Thermal correction to Enthalpy 0.078083 Eh
Thermal correction to Gibbs Free Energy 0.030933 Eh
Sum of electronic and zero-point Energies -270.164219 Eh
Sum of electronic and thermal Energies -270.155348 Eh
Sum of electronic and thermal Enthalpies -270.154404 Eh
Sum of electronic and thermal Free Energies -270.201553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.6887 0.0000 2.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9767 -67.4958 -83.1352 -0.0002 -0.0002 0.0001

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