GENERAL INFO

Title: 000027469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 O 1
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: -1341.15444668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5153 1.6672 -0.2238 1.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6994 -80.3735 -85.8272 -3.5576 0.5041 -0.8533

JOB |

Energies

Energy Value Units
SCF Done: -1341.15449818 Eh
Zero-point correction 0.121619 Eh
Thermal correction to Energy 0.132800 Eh
Thermal correction to Enthalpy 0.133744 Eh
Thermal correction to Gibbs Free Energy 0.082159 Eh
Sum of electronic and zero-point Energies -1341.032879 Eh
Sum of electronic and thermal Energies -1341.021698 Eh
Sum of electronic and thermal Enthalpies -1341.020754 Eh
Sum of electronic and thermal Free Energies -1341.072339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4635 -1.6970 -0.0064 1.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4025 -81.0588 -85.9582 3.8365 -0.0280 -0.0620

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