GENERAL INFO

Title: 000032930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 3 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: -345.376889016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7771 -1.9998 -0.0001 2.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6150 -74.1576 -88.5195 -4.0458 -0.0005 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -345.376940132 Eh
Zero-point correction 0.071718 Eh
Thermal correction to Energy 0.081899 Eh
Thermal correction to Enthalpy 0.082844 Eh
Thermal correction to Gibbs Free Energy 0.032871 Eh
Sum of electronic and zero-point Energies -345.305222 Eh
Sum of electronic and thermal Energies -345.295041 Eh
Sum of electronic and thermal Enthalpies -345.294097 Eh
Sum of electronic and thermal Free Energies -345.344069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9106 1.8719 0.0001 2.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2227 -73.1163 -88.5194 6.2275 0.0006 0.0013

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