GENERAL INFO

Title: 000229692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Br2O2
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: -450.615167814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0839 -1.6311 -3.0834 4.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7834 -85.3458 -88.6226 3.7462 -0.2868 -2.0318

JOB |

Energies

Energy Value Units
SCF Done: -450.615160945 Eh
Zero-point correction 0.178428 Eh
Thermal correction to Energy 0.191867 Eh
Thermal correction to Enthalpy 0.192812 Eh
Thermal correction to Gibbs Free Energy 0.136096 Eh
Sum of electronic and zero-point Energies -450.436733 Eh
Sum of electronic and thermal Energies -450.423294 Eh
Sum of electronic and thermal Enthalpies -450.422349 Eh
Sum of electronic and thermal Free Energies -450.479065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6114 0.5726 2.8821 4.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5569 -83.5389 -88.5109 -2.3918 2.8165 -0.8757

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