GENERAL INFO

Title: 000005784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 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: -1339.02525568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4820 0.3142 0.0084 1.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5635 -69.0375 -77.9213 12.5051 0.6554 0.6916

JOB |

Energies

Energy Value Units
SCF Done: -1339.02527985 Eh
Zero-point correction 0.092870 Eh
Thermal correction to Energy 0.102771 Eh
Thermal correction to Enthalpy 0.103715 Eh
Thermal correction to Gibbs Free Energy 0.055546 Eh
Sum of electronic and zero-point Energies -1338.932410 Eh
Sum of electronic and thermal Energies -1338.922509 Eh
Sum of electronic and thermal Enthalpies -1338.921565 Eh
Sum of electronic and thermal Free Energies -1338.969734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4960 -0.2354 -0.0081 1.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6368 -62.1614 -77.9721 -5.2949 0.0488 -0.0026

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