GENERAL INFO

Title: 000244880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22Cl2N4O2
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: -2063.25215928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5087 -0.8958 0.3353 1.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1931 -174.6399 -180.9825 -10.8493 -5.1770 4.0617

JOB |

Energies

Energy Value Units
SCF Done: -2063.25207849 Eh
Zero-point correction 0.390153 Eh
Thermal correction to Energy 0.417491 Eh
Thermal correction to Enthalpy 0.418435 Eh
Thermal correction to Gibbs Free Energy 0.325903 Eh
Sum of electronic and zero-point Energies -2062.861925 Eh
Sum of electronic and thermal Energies -2062.834588 Eh
Sum of electronic and thermal Enthalpies -2062.833644 Eh
Sum of electronic and thermal Free Energies -2062.926175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4632 0.9986 0.2257 1.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3161 -174.1170 -180.1082 -9.1034 4.1325 -5.0555

Report data Creative Commons License
This HTML file Creative Commons License