GENERAL INFO

Title: 000275847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Br2ClO2
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: -983.712061440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6054 -0.7188 -0.6611 1.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2745 -111.8171 -104.3518 -3.9996 -6.5730 4.5739

JOB |

Energies

Energy Value Units
SCF Done: -983.712072273 Eh
Zero-point correction 0.138526 Eh
Thermal correction to Energy 0.152890 Eh
Thermal correction to Enthalpy 0.153835 Eh
Thermal correction to Gibbs Free Energy 0.093146 Eh
Sum of electronic and zero-point Energies -983.573546 Eh
Sum of electronic and thermal Energies -983.559182 Eh
Sum of electronic and thermal Enthalpies -983.558238 Eh
Sum of electronic and thermal Free Energies -983.618926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5835 -0.4121 -0.9004 1.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7892 -113.8880 -102.1658 -1.2414 -7.3277 0.5851

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