GENERAL INFO

Title: 000150544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1590.53847973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7117 7.6963 -1.8011 8.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8560 -129.2885 -110.0154 7.6370 2.2089 0.4335

JOB |

Energies

Energy Value Units
SCF Done: -1590.53846797 Eh
Zero-point correction 0.248191 Eh
Thermal correction to Energy 0.266542 Eh
Thermal correction to Enthalpy 0.267486 Eh
Thermal correction to Gibbs Free Energy 0.197181 Eh
Sum of electronic and zero-point Energies -1590.290277 Eh
Sum of electronic and thermal Energies -1590.271926 Eh
Sum of electronic and thermal Enthalpies -1590.270982 Eh
Sum of electronic and thermal Free Energies -1590.341287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3317 -7.1618 -1.7383 8.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3657 -124.9384 -109.1102 -5.6994 -1.9931 2.1228

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