GENERAL INFO

Title: 000244494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5BrCl2O2
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: -1391.03399618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0499 -2.2599 0.7869 2.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9498 -94.1275 -99.8873 5.1972 -1.9172 -2.1819

JOB |

Energies

Energy Value Units
SCF Done: -1391.03399661 Eh
Zero-point correction 0.110547 Eh
Thermal correction to Energy 0.123306 Eh
Thermal correction to Enthalpy 0.124250 Eh
Thermal correction to Gibbs Free Energy 0.066292 Eh
Sum of electronic and zero-point Energies -1390.923449 Eh
Sum of electronic and thermal Energies -1390.910691 Eh
Sum of electronic and thermal Enthalpies -1390.909747 Eh
Sum of electronic and thermal Free Energies -1390.967705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1378 1.6715 -1.6548 2.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1833 -95.8803 -97.1809 -3.7856 4.3141 -4.0889

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