GENERAL INFO

Title: 000282447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4Cl2O2
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: -1415.12264531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2735 -2.2767 0.0005 5.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8180 -89.8356 -88.9945 -6.8704 -0.0003 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1415.12272438 Eh
Zero-point correction 0.104943 Eh
Thermal correction to Energy 0.115427 Eh
Thermal correction to Enthalpy 0.116371 Eh
Thermal correction to Gibbs Free Energy 0.067846 Eh
Sum of electronic and zero-point Energies -1415.017782 Eh
Sum of electronic and thermal Energies -1415.007297 Eh
Sum of electronic and thermal Enthalpies -1415.006353 Eh
Sum of electronic and thermal Free Energies -1415.054878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8626 3.0575 0.0005 5.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6006 -93.3568 -88.9964 -5.6970 0.0006 -0.0008

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