GENERAL INFO

Title: 000225924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2N2O2
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: -1952.63811370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 -3.7020 0.0193 3.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9168 -155.0489 -185.9609 -0.0045 -1.5489 -0.1975

JOB |

Energies

Energy Value Units
SCF Done: -1952.63804919 Eh
Zero-point correction 0.356717 Eh
Thermal correction to Energy 0.380859 Eh
Thermal correction to Enthalpy 0.381803 Eh
Thermal correction to Gibbs Free Energy 0.296820 Eh
Sum of electronic and zero-point Energies -1952.281332 Eh
Sum of electronic and thermal Energies -1952.257191 Eh
Sum of electronic and thermal Enthalpies -1952.256246 Eh
Sum of electronic and thermal Free Energies -1952.341230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 -0.0159 3.7022 3.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6177 -186.2616 -155.2132 -1.3032 -0.0292 -0.1028

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