GENERAL INFO

Title: 000246908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl2O4
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: -1375.15192156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4071 -2.1809 -2.6095 4.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6596 -63.8430 -71.5453 0.9230 -6.6230 -1.0050

JOB |

Energies

Energy Value Units
SCF Done: -1375.15192949 Eh
Zero-point correction 0.082718 Eh
Thermal correction to Energy 0.093376 Eh
Thermal correction to Enthalpy 0.094320 Eh
Thermal correction to Gibbs Free Energy 0.044531 Eh
Sum of electronic and zero-point Energies -1375.069211 Eh
Sum of electronic and thermal Energies -1375.058554 Eh
Sum of electronic and thermal Enthalpies -1375.057610 Eh
Sum of electronic and thermal Free Energies -1375.107399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4091 2.1898 2.5995 4.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0192 -64.3985 -68.6296 4.7992 4.7371 -2.4926

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