GENERAL INFO

Title: 000262336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162338
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: -1006.77430881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8132 -2.7880 -1.0097 4.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0112 -98.0599 -91.9605 -6.4405 1.2721 -1.7536

JOB |

Energies

Energy Value Units
SCF Done: -1006.77428403 Eh
Zero-point correction 0.122346 Eh
Thermal correction to Energy 0.134810 Eh
Thermal correction to Enthalpy 0.135754 Eh
Thermal correction to Gibbs Free Energy 0.082512 Eh
Sum of electronic and zero-point Energies -1006.651938 Eh
Sum of electronic and thermal Energies -1006.639474 Eh
Sum of electronic and thermal Enthalpies -1006.638530 Eh
Sum of electronic and thermal Free Energies -1006.691772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3689 -4.2101 0.0613 4.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7784 -102.7707 -92.1070 -3.7701 0.2631 0.0830

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