GENERAL INFO

Title: 000010426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 4 O 2
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: -2066.26789396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5634 -0.6267 0.0239 0.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5711 -74.9819 -70.5204 1.2958 -0.0520 0.1552

JOB |

Energies

Energy Value Units
SCF Done: -2066.26786712 Eh
Zero-point correction 0.021012 Eh
Thermal correction to Energy 0.029907 Eh
Thermal correction to Enthalpy 0.030851 Eh
Thermal correction to Gibbs Free Energy -0.015087 Eh
Sum of electronic and zero-point Energies -2066.246855 Eh
Sum of electronic and thermal Energies -2066.237960 Eh
Sum of electronic and thermal Enthalpies -2066.237016 Eh
Sum of electronic and thermal Free Energies -2066.282955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5005 0.6781 0.0001 0.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5411 -75.3233 -70.5161 1.2178 -0.0028 -0.0018

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