GENERAL INFO

Title: 000153896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 8
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: -564.823179687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8380 -0.0005 0.0003 0.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9963 -185.8374 -185.9740 0.0015 0.0023 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -564.823179684 Eh
Zero-point correction 0.095437 Eh
Thermal correction to Energy 0.117406 Eh
Thermal correction to Enthalpy 0.118350 Eh
Thermal correction to Gibbs Free Energy 0.036442 Eh
Sum of electronic and zero-point Energies -564.727742 Eh
Sum of electronic and thermal Energies -564.705774 Eh
Sum of electronic and thermal Enthalpies -564.704830 Eh
Sum of electronic and thermal Free Energies -564.786738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8380 -0.0004 -0.0003 0.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3983 -185.8374 -185.9740 -0.0012 0.0022 -0.0010

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