GENERAL INFO

Title: 000099834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Br 2 O 3
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: -405.596744244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 3.9335 0.0045 3.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7034 -73.0799 -69.2160 0.0080 -5.2760 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -405.596740264 Eh
Zero-point correction 0.056383 Eh
Thermal correction to Energy 0.065086 Eh
Thermal correction to Enthalpy 0.066030 Eh
Thermal correction to Gibbs Free Energy 0.019550 Eh
Sum of electronic and zero-point Energies -405.540358 Eh
Sum of electronic and thermal Energies -405.531654 Eh
Sum of electronic and thermal Enthalpies -405.530710 Eh
Sum of electronic and thermal Free Energies -405.577190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0070 -3.9334 0.0011 3.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9360 -77.1047 -75.9829 0.0163 5.7189 0.0072

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