GENERAL INFO

Title: 000239394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22Cl2N2O4
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: -2180.31599586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4256 -0.2606 -1.0630 1.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1446 -179.6936 -185.6500 -2.8056 -26.1312 -1.6254

JOB |

Energies

Energy Value Units
SCF Done: -2180.31595691 Eh
Zero-point correction 0.399867 Eh
Thermal correction to Energy 0.428979 Eh
Thermal correction to Enthalpy 0.429924 Eh
Thermal correction to Gibbs Free Energy 0.334229 Eh
Sum of electronic and zero-point Energies -2179.916090 Eh
Sum of electronic and thermal Energies -2179.886978 Eh
Sum of electronic and thermal Enthalpies -2179.886033 Eh
Sum of electronic and thermal Free Energies -2179.981728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2526 -0.6813 -1.0951 1.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5603 -177.6281 -184.3425 -3.7590 -25.9322 5.6032

Report data Creative Commons License
This HTML file Creative Commons License