GENERAL INFO

Title: 000017094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 3 O 2
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: -420.525962310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6100 0.1469 0.0000 1.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7267 -85.4554 -93.9211 5.8248 0.0000 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -420.525962599 Eh
Zero-point correction 0.075713 Eh
Thermal correction to Energy 0.086962 Eh
Thermal correction to Enthalpy 0.087906 Eh
Thermal correction to Gibbs Free Energy 0.035721 Eh
Sum of electronic and zero-point Energies -420.450250 Eh
Sum of electronic and thermal Energies -420.439001 Eh
Sum of electronic and thermal Enthalpies -420.438056 Eh
Sum of electronic and thermal Free Energies -420.490242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6042 0.1992 0.0000 1.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3884 -85.7922 -93.9210 5.7340 0.0000 0.0007

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