GENERAL INFO

Title: 000012279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6490
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: -270.240376856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3993 -78.3967 -83.1590 -0.0010 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -270.240376706 Eh
Zero-point correction 0.068218 Eh
Thermal correction to Energy 0.077141 Eh
Thermal correction to Enthalpy 0.078085 Eh
Thermal correction to Gibbs Free Energy 0.030478 Eh
Sum of electronic and zero-point Energies -270.172159 Eh
Sum of electronic and thermal Energies -270.163236 Eh
Sum of electronic and thermal Enthalpies -270.162292 Eh
Sum of electronic and thermal Free Energies -270.209899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3962 -78.4005 -83.1586 0.0014 0.0001 -0.0001

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