GENERAL INFO

Title: 000092426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Br 8 O 1
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: -638.752988078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1272 0.0000 0.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6858 -186.0264 -194.5168 0.0000 -0.5500 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -638.752988200 Eh
Zero-point correction 0.078366 Eh
Thermal correction to Energy 0.100112 Eh
Thermal correction to Enthalpy 0.101057 Eh
Thermal correction to Gibbs Free Energy 0.020500 Eh
Sum of electronic and zero-point Energies -638.674622 Eh
Sum of electronic and thermal Energies -638.652876 Eh
Sum of electronic and thermal Enthalpies -638.651932 Eh
Sum of electronic and thermal Free Energies -638.732488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1272 0.0000 0.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6865 -186.0643 -194.5161 0.0000 0.5543 0.0000

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