GENERAL INFO

Title: 000259944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2N2O
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: -1762.19211088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2208 3.1140 1.3288 4.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0847 -141.3640 -147.5435 -9.7371 -6.1547 14.9482

JOB |

Energies

Energy Value Units
SCF Done: -1762.19210906 Eh
Zero-point correction 0.315533 Eh
Thermal correction to Energy 0.336449 Eh
Thermal correction to Enthalpy 0.337393 Eh
Thermal correction to Gibbs Free Energy 0.261568 Eh
Sum of electronic and zero-point Energies -1761.876576 Eh
Sum of electronic and thermal Energies -1761.855660 Eh
Sum of electronic and thermal Enthalpies -1761.854716 Eh
Sum of electronic and thermal Free Energies -1761.930541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2999 2.9859 1.4808 4.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1692 -143.0314 -145.7148 -11.5818 -7.6384 15.2906

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