GENERAL INFO

Title: 000032687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1629.82111384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2931 1.7313 2.0328 2.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2792 -127.3976 -131.8860 1.0373 0.5821 11.4293

JOB |

Energies

Energy Value Units
SCF Done: -1629.82112188 Eh
Zero-point correction 0.276966 Eh
Thermal correction to Energy 0.296631 Eh
Thermal correction to Enthalpy 0.297575 Eh
Thermal correction to Gibbs Free Energy 0.226255 Eh
Sum of electronic and zero-point Energies -1629.544156 Eh
Sum of electronic and thermal Energies -1629.524491 Eh
Sum of electronic and thermal Enthalpies -1629.523547 Eh
Sum of electronic and thermal Free Energies -1629.594867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3121 -0.3089 2.6427 2.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1048 -140.9962 -117.4792 1.4601 -0.5406 2.0941

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