GENERAL INFO

Title: 000265744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16Cl2N2O2
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: -1950.29053642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 -2.4049 -0.0771 2.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4061 -160.7752 -180.2083 0.6652 0.8976 -0.0392

JOB |

Energies

Energy Value Units
SCF Done: -1950.29040748 Eh
Zero-point correction 0.310164 Eh
Thermal correction to Energy 0.333687 Eh
Thermal correction to Enthalpy 0.334631 Eh
Thermal correction to Gibbs Free Energy 0.253647 Eh
Sum of electronic and zero-point Energies -1949.980243 Eh
Sum of electronic and thermal Energies -1949.956720 Eh
Sum of electronic and thermal Enthalpies -1949.955776 Eh
Sum of electronic and thermal Free Energies -1950.036760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0894 2.4046 2.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3292 -179.2918 -161.7348 8.2984 -0.6555 -0.1038

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