GENERAL INFO

Title: 000252240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4BrCl5
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: -2620.06355076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3220 0.4371 -2.1174 2.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0574 -125.6566 -125.3788 -1.2437 6.5226 -0.9999

JOB |

Energies

Energy Value Units
SCF Done: -2620.06351362 Eh
Zero-point correction 0.096560 Eh
Thermal correction to Energy 0.111641 Eh
Thermal correction to Enthalpy 0.112585 Eh
Thermal correction to Gibbs Free Energy 0.051573 Eh
Sum of electronic and zero-point Energies -2619.966953 Eh
Sum of electronic and thermal Energies -2619.951873 Eh
Sum of electronic and thermal Enthalpies -2619.950929 Eh
Sum of electronic and thermal Free Energies -2620.011941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 0.4258 2.1436 2.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7430 -125.7024 -122.7064 1.0016 5.6370 1.1385

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