GENERAL INFO

Title: 000079047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -218.452648501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3812 0.8344 1.9800 3.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9746 -55.6168 -53.8423 -2.5704 -0.3061 2.1870

JOB |

Energies

Energy Value Units
SCF Done: -218.452641888 Eh
Zero-point correction 0.064199 Eh
Thermal correction to Energy 0.071611 Eh
Thermal correction to Enthalpy 0.072555 Eh
Thermal correction to Gibbs Free Energy 0.029422 Eh
Sum of electronic and zero-point Energies -218.388443 Eh
Sum of electronic and thermal Energies -218.381031 Eh
Sum of electronic and thermal Enthalpies -218.380087 Eh
Sum of electronic and thermal Free Energies -218.423220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7089 1.3336 -2.3637 3.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0928 -52.7080 -54.6458 3.0815 0.5882 -4.3146

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