GENERAL INFO

Title: 000108392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Br 2 O 3
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: -487.657142177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0603 2.8292 -2.0846 5.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4740 -86.1852 -90.0392 -0.5337 -7.9684 1.4714

JOB |

Energies

Energy Value Units
SCF Done: -487.657076677 Eh
Zero-point correction 0.179302 Eh
Thermal correction to Energy 0.193162 Eh
Thermal correction to Enthalpy 0.194106 Eh
Thermal correction to Gibbs Free Energy 0.134681 Eh
Sum of electronic and zero-point Energies -487.477774 Eh
Sum of electronic and thermal Energies -487.463915 Eh
Sum of electronic and thermal Enthalpies -487.462970 Eh
Sum of electronic and thermal Free Energies -487.522396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3932 -3.0786 -0.2541 5.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5384 -86.0713 -86.5732 -0.2437 6.5756 0.5893

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