GENERAL INFO

Title: 000020246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14985
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: -1629.82295674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2665 0.6951 1.4172 1.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7251 -128.5662 -125.8792 -3.5949 -8.1010 0.0276

JOB |

Energies

Energy Value Units
SCF Done: -1629.82298913 Eh
Zero-point correction 0.278762 Eh
Thermal correction to Energy 0.298067 Eh
Thermal correction to Enthalpy 0.299011 Eh
Thermal correction to Gibbs Free Energy 0.225416 Eh
Sum of electronic and zero-point Energies -1629.544227 Eh
Sum of electronic and thermal Energies -1629.524923 Eh
Sum of electronic and thermal Enthalpies -1629.523978 Eh
Sum of electronic and thermal Free Energies -1629.597573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2778 -0.7590 -1.3815 1.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3594 -128.2313 -125.9700 4.3979 8.5349 0.4237

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