GENERAL INFO

Title: 000153834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -1299.70736092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.5657 -0.0014 5.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9363 -71.3963 -69.1339 0.0000 -0.0001 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1299.70736092 Eh
Zero-point correction 0.063273 Eh
Thermal correction to Energy 0.072164 Eh
Thermal correction to Enthalpy 0.073108 Eh
Thermal correction to Gibbs Free Energy 0.027947 Eh
Sum of electronic and zero-point Energies -1299.644088 Eh
Sum of electronic and thermal Energies -1299.635197 Eh
Sum of electronic and thermal Enthalpies -1299.634253 Eh
Sum of electronic and thermal Free Energies -1299.679414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.5657 0.0014 5.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9363 -72.5259 -69.1339 0.0000 0.0001 0.0031

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