GENERAL INFO

Title: 000265471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO
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: -1397.68316224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2782 -0.5043 0.5960 0.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1200 -102.0564 -91.2288 2.6458 -0.5993 -1.1565

JOB |

Energies

Energy Value Units
SCF Done: -1397.68317244 Eh
Zero-point correction 0.162594 Eh
Thermal correction to Energy 0.175268 Eh
Thermal correction to Enthalpy 0.176212 Eh
Thermal correction to Gibbs Free Energy 0.120405 Eh
Sum of electronic and zero-point Energies -1397.520578 Eh
Sum of electronic and thermal Energies -1397.507905 Eh
Sum of electronic and thermal Enthalpies -1397.506960 Eh
Sum of electronic and thermal Free Energies -1397.562767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2928 -0.5315 -0.5646 0.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2180 -101.5932 -91.3205 -2.1295 -1.2824 1.8570

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