GENERAL INFO

Title: 000242453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2Br2O2
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: -368.474374434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5336 1.8805 -0.1897 2.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1636 -73.3273 -66.6885 -8.7333 -1.4953 0.3780

JOB |

Energies

Energy Value Units
SCF Done: -368.474352857 Eh
Zero-point correction 0.057136 Eh
Thermal correction to Energy 0.065757 Eh
Thermal correction to Enthalpy 0.066701 Eh
Thermal correction to Gibbs Free Energy 0.020127 Eh
Sum of electronic and zero-point Energies -368.417217 Eh
Sum of electronic and thermal Energies -368.408596 Eh
Sum of electronic and thermal Enthalpies -368.407652 Eh
Sum of electronic and thermal Free Energies -368.454226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1273 1.1789 -0.0942 2.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6348 -78.4755 -66.8473 7.2891 -1.8858 2.0840

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