GENERAL INFO

Title: 000123176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 2 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: -1222.38163638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6597 -0.0030 -0.0001 3.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5960 -62.7032 -55.7848 0.0000 0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1222.38163638 Eh
Zero-point correction 0.029349 Eh
Thermal correction to Energy 0.036687 Eh
Thermal correction to Enthalpy 0.037632 Eh
Thermal correction to Gibbs Free Energy -0.004054 Eh
Sum of electronic and zero-point Energies -1222.352287 Eh
Sum of electronic and thermal Energies -1222.344949 Eh
Sum of electronic and thermal Enthalpies -1222.344005 Eh
Sum of electronic and thermal Free Energies -1222.385691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.6597 0.0001 3.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7032 -66.1122 -55.7848 -0.0001 0.0001 0.0007

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