GENERAL INFO

Title: 000081592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 1 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: -1472.82544109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3910 -1.3751 -0.0006 4.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0049 -93.5507 -97.2361 5.9724 -0.0036 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1472.82544202 Eh
Zero-point correction 0.165448 Eh
Thermal correction to Energy 0.178742 Eh
Thermal correction to Enthalpy 0.179686 Eh
Thermal correction to Gibbs Free Energy 0.124062 Eh
Sum of electronic and zero-point Energies -1472.659994 Eh
Sum of electronic and thermal Energies -1472.646700 Eh
Sum of electronic and thermal Enthalpies -1472.645756 Eh
Sum of electronic and thermal Free Energies -1472.701380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3635 1.4601 -0.0006 4.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8487 -93.5991 -97.2362 6.2937 0.0029 -0.0019

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