GENERAL INFO

Title: 000212179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Cl2N2O2
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: -1685.06114678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1080 1.7819 0.1550 1.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1896 -132.6004 -131.0747 1.0903 11.2705 -1.9948

JOB |

Energies

Energy Value Units
SCF Done: -1685.06118915 Eh
Zero-point correction 0.291402 Eh
Thermal correction to Energy 0.313134 Eh
Thermal correction to Enthalpy 0.314078 Eh
Thermal correction to Gibbs Free Energy 0.236915 Eh
Sum of electronic and zero-point Energies -1684.769787 Eh
Sum of electronic and thermal Energies -1684.748055 Eh
Sum of electronic and thermal Enthalpies -1684.747111 Eh
Sum of electronic and thermal Free Energies -1684.824274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1643 -1.7531 -0.3345 1.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5230 -133.0376 -130.4026 3.6388 -10.0436 1.9957

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