GENERAL INFO

Title: 000185721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -261.069931348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2689 0.0000 1.1422 3.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7907 -65.8350 -69.7687 0.0001 0.3081 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -261.069918098 Eh
Zero-point correction 0.147237 Eh
Thermal correction to Energy 0.155893 Eh
Thermal correction to Enthalpy 0.156837 Eh
Thermal correction to Gibbs Free Energy 0.112116 Eh
Sum of electronic and zero-point Energies -260.922681 Eh
Sum of electronic and thermal Energies -260.914025 Eh
Sum of electronic and thermal Enthalpies -260.913081 Eh
Sum of electronic and thermal Free Energies -260.957802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9006 -1.8910 0.0000 3.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8688 -68.4462 -65.8358 -1.7832 0.0000 0.0000

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