GENERAL INFO

Title: 000026694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1417.53235122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7350 -2.0607 -0.3707 2.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9370 -81.8597 -95.9063 6.6465 -4.6087 -1.7165

JOB |

Energies

Energy Value Units
SCF Done: -1417.53235921 Eh
Zero-point correction 0.149000 Eh
Thermal correction to Energy 0.161675 Eh
Thermal correction to Enthalpy 0.162619 Eh
Thermal correction to Gibbs Free Energy 0.106388 Eh
Sum of electronic and zero-point Energies -1417.383359 Eh
Sum of electronic and thermal Energies -1417.370684 Eh
Sum of electronic and thermal Enthalpies -1417.369740 Eh
Sum of electronic and thermal Free Energies -1417.425971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7768 -2.0287 -0.3491 2.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1692 -84.1714 -93.2696 -5.4667 -6.5370 5.4465

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