GENERAL INFO

Title: 000195006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118775
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: -1472.79449872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9974 -0.0962 0.1773 2.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5277 -92.8949 -100.0883 -0.5476 -0.7440 -0.7807

JOB |

Energies

Energy Value Units
SCF Done: -1472.79449286 Eh
Zero-point correction 0.163810 Eh
Thermal correction to Energy 0.178425 Eh
Thermal correction to Enthalpy 0.179369 Eh
Thermal correction to Gibbs Free Energy 0.119155 Eh
Sum of electronic and zero-point Energies -1472.630683 Eh
Sum of electronic and thermal Energies -1472.616068 Eh
Sum of electronic and thermal Enthalpies -1472.615124 Eh
Sum of electronic and thermal Free Energies -1472.675338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9960 0.1564 -0.1450 2.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5023 -92.7979 -100.1559 0.6492 1.0189 0.2404

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