GENERAL INFO

Title: 000015923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1473.98574447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7891 0.8332 0.7657 3.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3122 -110.7787 -94.6783 7.6668 -2.7396 -1.2351

JOB |

Energies

Energy Value Units
SCF Done: -1473.98571471 Eh
Zero-point correction 0.188884 Eh
Thermal correction to Energy 0.203363 Eh
Thermal correction to Enthalpy 0.204307 Eh
Thermal correction to Gibbs Free Energy 0.144051 Eh
Sum of electronic and zero-point Energies -1473.796831 Eh
Sum of electronic and thermal Energies -1473.782352 Eh
Sum of electronic and thermal Enthalpies -1473.781408 Eh
Sum of electronic and thermal Free Energies -1473.841664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8602 0.1727 -0.8406 3.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4198 -107.5861 -95.9346 -10.9992 -0.5825 4.3777

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