GENERAL INFO

Title: 000088175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 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: -406.518157349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7098 0.0003 -0.0002 0.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4250 -67.2926 -74.6156 0.0111 0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -406.518157348 Eh
Zero-point correction 0.062462 Eh
Thermal correction to Energy 0.071739 Eh
Thermal correction to Enthalpy 0.072684 Eh
Thermal correction to Gibbs Free Energy 0.025180 Eh
Sum of electronic and zero-point Energies -406.455696 Eh
Sum of electronic and thermal Energies -406.446418 Eh
Sum of electronic and thermal Enthalpies -406.445474 Eh
Sum of electronic and thermal Free Energies -406.492978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7098 0.0002 0.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2926 -89.5697 -74.6156 0.0000 0.0001 -0.0013

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