GENERAL INFO

Title: 000262335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrClO3
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: -1006.77509671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1083 2.7913 0.9968 5.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9621 -96.0838 -92.0199 -6.0168 0.9016 -1.3421

JOB |

Energies

Energy Value Units
SCF Done: -1006.77509582 Eh
Zero-point correction 0.122372 Eh
Thermal correction to Energy 0.134807 Eh
Thermal correction to Enthalpy 0.135752 Eh
Thermal correction to Gibbs Free Energy 0.082577 Eh
Sum of electronic and zero-point Energies -1006.652724 Eh
Sum of electronic and thermal Energies -1006.640288 Eh
Sum of electronic and thermal Enthalpies -1006.639344 Eh
Sum of electronic and thermal Free Energies -1006.692519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5931 -4.8085 0.0068 5.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5911 -90.5717 -92.1328 -11.5775 0.0098 -0.0066

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