GENERAL INFO

Title: 000088685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -257.706936545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7299 -0.5819 -2.2889 3.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6670 -62.0757 -59.7911 -2.0417 1.9857 0.7571

JOB |

Energies

Energy Value Units
SCF Done: -257.706921681 Eh
Zero-point correction 0.091313 Eh
Thermal correction to Energy 0.100171 Eh
Thermal correction to Enthalpy 0.101115 Eh
Thermal correction to Gibbs Free Energy 0.055446 Eh
Sum of electronic and zero-point Energies -257.615609 Eh
Sum of electronic and thermal Energies -257.606751 Eh
Sum of electronic and thermal Enthalpies -257.605807 Eh
Sum of electronic and thermal Free Energies -257.651475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9121 1.6402 2.5855 3.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8165 -58.8405 -61.0356 3.6308 -1.0010 3.7318

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