GENERAL INFO

Title: 000093323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 4 O 1
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: -2149.35029673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.0021 -3.0057 3.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9261 -99.1431 -100.8001 0.6985 0.0032 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -2149.35040541 Eh
Zero-point correction 0.154043 Eh
Thermal correction to Energy 0.167648 Eh
Thermal correction to Enthalpy 0.168592 Eh
Thermal correction to Gibbs Free Energy 0.110280 Eh
Sum of electronic and zero-point Energies -2149.196363 Eh
Sum of electronic and thermal Energies -2149.182758 Eh
Sum of electronic and thermal Enthalpies -2149.181814 Eh
Sum of electronic and thermal Free Energies -2149.240125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0005 -3.0064 3.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3649 -98.7065 -101.5740 2.1831 -0.0078 0.0033

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