GENERAL INFO

Title: 000235990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O
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: -1342.31758267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5324 -0.3033 -2.0190 2.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0927 -87.4423 -84.9694 0.5658 -0.0492 0.3204

JOB |

Energies

Energy Value Units
SCF Done: -1342.31756305 Eh
Zero-point correction 0.142190 Eh
Thermal correction to Energy 0.153647 Eh
Thermal correction to Enthalpy 0.154591 Eh
Thermal correction to Gibbs Free Energy 0.102487 Eh
Sum of electronic and zero-point Energies -1342.175373 Eh
Sum of electronic and thermal Energies -1342.163916 Eh
Sum of electronic and thermal Enthalpies -1342.162972 Eh
Sum of electronic and thermal Free Energies -1342.215076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5359 0.0250 2.0387 2.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0032 -87.5014 -84.7872 -0.1026 -0.0998 0.0025

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