GENERAL INFO

Title: 000061147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Br 2 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: -179.196897019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6845 -2.2712 0.4455 2.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8688 -48.6701 -46.7357 0.1411 0.0536 0.2101

JOB |

Energies

Energy Value Units
SCF Done: -179.196884776 Eh
Zero-point correction 0.036268 Eh
Thermal correction to Energy 0.042263 Eh
Thermal correction to Enthalpy 0.043207 Eh
Thermal correction to Gibbs Free Energy 0.003373 Eh
Sum of electronic and zero-point Energies -179.160616 Eh
Sum of electronic and thermal Energies -179.154622 Eh
Sum of electronic and thermal Enthalpies -179.153678 Eh
Sum of electronic and thermal Free Energies -179.193511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4157 -2.3774 0.0045 2.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8549 -50.0852 -46.7279 0.7644 -0.0032 -0.0056

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