GENERAL INFO

Title: 000230330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140896
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: -2180.31351423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1194 0.6424 -0.7051 0.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1974 -171.2482 -190.2010 14.2549 -12.3643 4.3117

JOB |

Energies

Energy Value Units
SCF Done: -2180.31347577 Eh
Zero-point correction 0.399885 Eh
Thermal correction to Energy 0.428935 Eh
Thermal correction to Enthalpy 0.429880 Eh
Thermal correction to Gibbs Free Energy 0.333945 Eh
Sum of electronic and zero-point Energies -2179.913590 Eh
Sum of electronic and thermal Energies -2179.884540 Eh
Sum of electronic and thermal Enthalpies -2179.883596 Eh
Sum of electronic and thermal Free Energies -2179.979531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0758 0.7398 0.6098 0.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5434 -173.4974 -186.4837 -16.4929 -9.7786 -5.4980

Report data Creative Commons License
This HTML file Creative Commons License