GENERAL INFO

Title: 000257458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6BrClO2
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: -893.596817381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6065 3.0040 -0.0501 3.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7958 -81.3542 -78.9461 0.4546 1.7002 -0.0891

JOB |

Energies

Energy Value Units
SCF Done: -893.596837935 Eh
Zero-point correction 0.114154 Eh
Thermal correction to Energy 0.125248 Eh
Thermal correction to Enthalpy 0.126192 Eh
Thermal correction to Gibbs Free Energy 0.075472 Eh
Sum of electronic and zero-point Energies -893.482684 Eh
Sum of electronic and thermal Energies -893.471590 Eh
Sum of electronic and thermal Enthalpies -893.470646 Eh
Sum of electronic and thermal Free Energies -893.521366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7461 -2.4500 0.5835 3.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7906 -82.4346 -78.8982 0.8205 -1.6877 -0.8566

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