GENERAL INFO

Title: 000102451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82032
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: -262.258194277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8993 -0.7457 0.6510 4.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2850 -74.0749 -68.3726 0.6709 -1.4452 -0.8998

JOB |

Energies

Energy Value Units
SCF Done: -262.258162625 Eh
Zero-point correction 0.166942 Eh
Thermal correction to Energy 0.177958 Eh
Thermal correction to Enthalpy 0.178902 Eh
Thermal correction to Gibbs Free Energy 0.126406 Eh
Sum of electronic and zero-point Energies -262.091221 Eh
Sum of electronic and thermal Energies -262.080205 Eh
Sum of electronic and thermal Enthalpies -262.079261 Eh
Sum of electronic and thermal Free Energies -262.131757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8638 -0.9666 0.5662 4.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6758 -74.0572 -68.0664 -0.7966 -0.0952 -0.4127

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