GENERAL INFO

Title: 000227065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrCl4
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: -2161.87330385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0507 -0.1683 -1.1190 1.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1982 -117.7995 -111.7700 0.1174 0.9729 2.7213

JOB |

Energies

Energy Value Units
SCF Done: -2161.87320115 Eh
Zero-point correction 0.130438 Eh
Thermal correction to Energy 0.143851 Eh
Thermal correction to Enthalpy 0.144795 Eh
Thermal correction to Gibbs Free Energy 0.087899 Eh
Sum of electronic and zero-point Energies -2161.742763 Eh
Sum of electronic and thermal Energies -2161.729350 Eh
Sum of electronic and thermal Enthalpies -2161.728406 Eh
Sum of electronic and thermal Free Energies -2161.785302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0330 -0.0212 -1.1324 1.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1290 -118.5411 -110.6371 0.7573 -0.1432 1.6739

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