GENERAL INFO

Title: 000055091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 4
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: -2151.50259250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 4.6071 -0.0002 4.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0760 -102.9525 -96.4956 -0.0012 -8.4863 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2151.50261984 Eh
Zero-point correction 0.184481 Eh
Thermal correction to Energy 0.198499 Eh
Thermal correction to Enthalpy 0.199443 Eh
Thermal correction to Gibbs Free Energy 0.140330 Eh
Sum of electronic and zero-point Energies -2151.318139 Eh
Sum of electronic and thermal Energies -2151.304121 Eh
Sum of electronic and thermal Enthalpies -2151.303176 Eh
Sum of electronic and thermal Free Energies -2151.362290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.6072 -0.0001 4.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5845 -100.6038 -95.9874 0.0000 -7.5659 0.0000

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