GENERAL INFO

Title: 000005811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2497
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: -1339.03348252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6615 1.3541 0.0001 1.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8457 -81.7606 -77.9111 -6.8077 0.0006 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1339.03350239 Eh
Zero-point correction 0.092966 Eh
Thermal correction to Energy 0.102856 Eh
Thermal correction to Enthalpy 0.103801 Eh
Thermal correction to Gibbs Free Energy 0.056232 Eh
Sum of electronic and zero-point Energies -1338.940536 Eh
Sum of electronic and thermal Energies -1338.930646 Eh
Sum of electronic and thermal Enthalpies -1338.929702 Eh
Sum of electronic and thermal Free Energies -1338.977270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7578 1.3024 0.0001 1.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3530 -82.8152 -77.9110 -6.3954 0.0006 -0.0006

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