GENERAL INFO

Title: 000260214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2NO2
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: -1590.59238300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4565 0.8224 -2.9394 5.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8054 -121.5283 -117.0687 10.5706 16.7485 -0.4294

JOB |

Energies

Energy Value Units
SCF Done: -1590.59235376 Eh
Zero-point correction 0.248822 Eh
Thermal correction to Energy 0.267469 Eh
Thermal correction to Enthalpy 0.268413 Eh
Thermal correction to Gibbs Free Energy 0.195965 Eh
Sum of electronic and zero-point Energies -1590.343532 Eh
Sum of electronic and thermal Energies -1590.324885 Eh
Sum of electronic and thermal Enthalpies -1590.323941 Eh
Sum of electronic and thermal Free Energies -1590.396388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3149 -2.2407 -2.3530 5.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7974 -119.5919 -115.6636 7.3950 -18.1484 -0.3242

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