GENERAL INFO

Title: 000091232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Br 2
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: -262.267188114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0023 0.0112 0.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6346 -69.7050 -68.5863 10.0747 -1.0968 -0.4323

JOB |

Energies

Energy Value Units
SCF Done: -262.267271371 Eh
Zero-point correction 0.166989 Eh
Thermal correction to Energy 0.177962 Eh
Thermal correction to Enthalpy 0.178906 Eh
Thermal correction to Gibbs Free Energy 0.127118 Eh
Sum of electronic and zero-point Energies -262.100282 Eh
Sum of electronic and thermal Energies -262.089310 Eh
Sum of electronic and thermal Enthalpies -262.088365 Eh
Sum of electronic and thermal Free Energies -262.140154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0025 0.0112 0.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0069 -66.3657 -68.5538 5.4825 0.6934 0.7465

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