GENERAL INFO

Title: 000016578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Br 6 Cl 2 O 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: -1607.08651911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5353 -187.5433 -194.9303 3.3991 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1607.08646515 Eh
Zero-point correction 0.082972 Eh
Thermal correction to Energy 0.105422 Eh
Thermal correction to Enthalpy 0.106367 Eh
Thermal correction to Gibbs Free Energy 0.024644 Eh
Sum of electronic and zero-point Energies -1607.003493 Eh
Sum of electronic and thermal Energies -1606.981043 Eh
Sum of electronic and thermal Enthalpies -1606.980098 Eh
Sum of electronic and thermal Free Energies -1607.061821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4549 -188.6142 -194.9275 -4.2346 0.0007 0.0000

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