GENERAL INFO

Title: 000016313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 2 O 1
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: -1379.23654932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3955 -1.9276 0.0215 3.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0615 -81.7712 -92.6839 -6.5894 0.1932 -0.2750

JOB |

Energies

Energy Value Units
SCF Done: -1379.23644171 Eh
Zero-point correction 0.128819 Eh
Thermal correction to Energy 0.139940 Eh
Thermal correction to Enthalpy 0.140885 Eh
Thermal correction to Gibbs Free Energy 0.091099 Eh
Sum of electronic and zero-point Energies -1379.107623 Eh
Sum of electronic and thermal Energies -1379.096501 Eh
Sum of electronic and thermal Enthalpies -1379.095557 Eh
Sum of electronic and thermal Free Energies -1379.145342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8531 -2.6654 0.0043 3.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2145 -77.4641 -92.6884 -6.2585 -0.0056 -0.0146

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