GENERAL INFO

Title: 000043882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29072
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: -1472.81514592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1962 3.0938 2.1304 3.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3807 -92.0637 -95.2205 7.0001 -11.0714 -3.0794

JOB |

Energies

Energy Value Units
SCF Done: -1472.81517833 Eh
Zero-point correction 0.165655 Eh
Thermal correction to Energy 0.179871 Eh
Thermal correction to Enthalpy 0.180815 Eh
Thermal correction to Gibbs Free Energy 0.121979 Eh
Sum of electronic and zero-point Energies -1472.649524 Eh
Sum of electronic and thermal Energies -1472.635307 Eh
Sum of electronic and thermal Enthalpies -1472.634363 Eh
Sum of electronic and thermal Free Energies -1472.693199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1221 2.5422 -2.7693 3.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4570 -88.4983 -96.3032 -9.4931 -9.3972 1.8212

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