GENERAL INFO

Title: 000076797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 2 O 4
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: -1605.86230817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1425 -111.6626 -105.2736 22.6459 5.0516 -1.7404

JOB |

Energies

Energy Value Units
SCF Done: -1605.86226795 Eh
Zero-point correction 0.160787 Eh
Thermal correction to Energy 0.177441 Eh
Thermal correction to Enthalpy 0.178386 Eh
Thermal correction to Gibbs Free Energy 0.111942 Eh
Sum of electronic and zero-point Energies -1605.701481 Eh
Sum of electronic and thermal Energies -1605.684827 Eh
Sum of electronic and thermal Enthalpies -1605.683882 Eh
Sum of electronic and thermal Free Energies -1605.750326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9712 -109.0592 -105.0498 24.5957 1.8997 -1.3659

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