GENERAL INFO

Title: 000230404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Br2O4
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: -521.210958507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2179 1.3149 0.8765 1.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7123 -80.7779 -85.3258 -0.8529 -4.2712 -1.0029

JOB |

Energies

Energy Value Units
SCF Done: -521.210932011 Eh
Zero-point correction 0.109309 Eh
Thermal correction to Energy 0.121897 Eh
Thermal correction to Enthalpy 0.122841 Eh
Thermal correction to Gibbs Free Energy 0.068217 Eh
Sum of electronic and zero-point Energies -521.101623 Eh
Sum of electronic and thermal Energies -521.089035 Eh
Sum of electronic and thermal Enthalpies -521.088091 Eh
Sum of electronic and thermal Free Energies -521.142715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3422 1.4432 0.5874 1.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7482 -79.2120 -85.6225 -1.4059 -2.5406 -1.4963

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