GENERAL INFO

Title: 000267666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22Cl2N2O2
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: -2029.99529135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -3.5396 0.0005 3.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1835 -171.7302 -178.9004 -0.0075 15.4346 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -2029.99525126 Eh
Zero-point correction 0.389542 Eh
Thermal correction to Energy 0.417433 Eh
Thermal correction to Enthalpy 0.418377 Eh
Thermal correction to Gibbs Free Energy 0.321339 Eh
Sum of electronic and zero-point Energies -2029.605709 Eh
Sum of electronic and thermal Energies -2029.577819 Eh
Sum of electronic and thermal Enthalpies -2029.576874 Eh
Sum of electronic and thermal Free Energies -2029.673912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 3.5396 -0.0001 3.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5949 -169.2020 -177.4910 0.0262 -14.9853 0.0199

Report data Creative Commons License
This HTML file Creative Commons License