GENERAL INFO

Title: 000240937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19Cl2NO2
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: -1783.23119674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9704 -3.7776 -0.7921 7.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1809 -145.0889 -144.1005 19.3769 7.4458 -1.4505

JOB |

Energies

Energy Value Units
SCF Done: -1783.23115098 Eh
Zero-point correction 0.320232 Eh
Thermal correction to Energy 0.342812 Eh
Thermal correction to Enthalpy 0.343756 Eh
Thermal correction to Gibbs Free Energy 0.266625 Eh
Sum of electronic and zero-point Energies -1782.910919 Eh
Sum of electronic and thermal Energies -1782.888339 Eh
Sum of electronic and thermal Enthalpies -1782.887395 Eh
Sum of electronic and thermal Free Energies -1782.964526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5445 -4.5027 0.6139 7.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3993 -140.0876 -143.8785 -21.1048 6.7340 0.4915

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