GENERAL INFO

Title: 000117310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -548.890511621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5895 -0.1847 0.0262 1.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9192 -195.9434 -167.5143 13.0034 6.0206 2.2150

JOB |

Energies

Energy Value Units
SCF Done: -548.890487526 Eh
Zero-point correction 0.296236 Eh
Thermal correction to Energy 0.320624 Eh
Thermal correction to Enthalpy 0.321568 Eh
Thermal correction to Gibbs Free Energy 0.231842 Eh
Sum of electronic and zero-point Energies -548.594251 Eh
Sum of electronic and thermal Energies -548.569863 Eh
Sum of electronic and thermal Enthalpies -548.568919 Eh
Sum of electronic and thermal Free Energies -548.658646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8529 -1.3531 -0.0705 1.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1613 -161.5984 -166.6885 14.2741 2.1623 6.7004

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