GENERAL INFO

Title: 000286731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Br2Cl4
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: -2173.48117053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4171 3.3898 3.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0423 -131.5442 -126.8278 0.0002 0.0006 -4.8160

JOB |

Energies

Energy Value Units
SCF Done: -2173.48116913 Eh
Zero-point correction 0.097125 Eh
Thermal correction to Energy 0.112109 Eh
Thermal correction to Enthalpy 0.113053 Eh
Thermal correction to Gibbs Free Energy 0.050204 Eh
Sum of electronic and zero-point Energies -2173.384044 Eh
Sum of electronic and thermal Energies -2173.369061 Eh
Sum of electronic and thermal Enthalpies -2173.368116 Eh
Sum of electronic and thermal Free Energies -2173.430965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8341 3.3115 3.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0435 -132.0246 -123.5994 0.0000 0.0000 -2.5650

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