GENERAL INFO

Title: 000293117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190801
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: -368.481609291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5038 0.0000 0.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6972 -63.5173 -67.1482 0.0015 0.0076 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -368.481609292 Eh
Zero-point correction 0.056977 Eh
Thermal correction to Energy 0.065653 Eh
Thermal correction to Enthalpy 0.066598 Eh
Thermal correction to Gibbs Free Energy 0.020485 Eh
Sum of electronic and zero-point Energies -368.424632 Eh
Sum of electronic and thermal Energies -368.415956 Eh
Sum of electronic and thermal Enthalpies -368.415012 Eh
Sum of electronic and thermal Free Energies -368.461124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5038 0.0000 0.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6972 -64.5046 -67.1482 0.0000 0.0076 0.0003

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