GENERAL INFO

Title: 000188001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -2073.02501995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0953 -0.0006 -0.0003 4.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2178 -88.2630 -87.7267 0.0000 0.0005 2.8199

JOB |

Energies

Energy Value Units
SCF Done: -2073.02500297 Eh
Zero-point correction 0.129005 Eh
Thermal correction to Energy 0.139525 Eh
Thermal correction to Enthalpy 0.140470 Eh
Thermal correction to Gibbs Free Energy 0.092632 Eh
Sum of electronic and zero-point Energies -2072.895998 Eh
Sum of electronic and thermal Energies -2072.885478 Eh
Sum of electronic and thermal Enthalpies -2072.884533 Eh
Sum of electronic and thermal Free Energies -2072.932371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0956 0.0000 0.0000 4.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3053 -89.8591 -86.1314 0.0001 0.0000 2.1335

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