GENERAL INFO

Title: 000074603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Br 6
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: -312.171948720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3997 -136.4031 -123.0018 -0.0014 -0.0015 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -312.171914855 Eh
Zero-point correction 0.107244 Eh
Thermal correction to Energy 0.121885 Eh
Thermal correction to Enthalpy 0.122830 Eh
Thermal correction to Gibbs Free Energy 0.059602 Eh
Sum of electronic and zero-point Energies -312.064671 Eh
Sum of electronic and thermal Energies -312.050029 Eh
Sum of electronic and thermal Enthalpies -312.049085 Eh
Sum of electronic and thermal Free Energies -312.112312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4047 -136.4000 -123.0019 -0.0022 0.0006 0.0017

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