GENERAL INFO

Title: 000044768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -1227.23261687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3971 0.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0609 -66.9893 -61.3381 -7.6519 -0.0007 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1227.23263686 Eh
Zero-point correction 0.120716 Eh
Thermal correction to Energy 0.130496 Eh
Thermal correction to Enthalpy 0.131441 Eh
Thermal correction to Gibbs Free Energy 0.084893 Eh
Sum of electronic and zero-point Energies -1227.111921 Eh
Sum of electronic and thermal Energies -1227.102140 Eh
Sum of electronic and thermal Enthalpies -1227.101196 Eh
Sum of electronic and thermal Free Energies -1227.147744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3970 0.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3543 -71.6952 -61.2302 7.4541 0.0005 -0.0008

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