GENERAL INFO

Title: 000239740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26Cl2N2O5
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: -2257.72878274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1556 2.8620 -0.7363 2.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3045 -205.1348 -202.8221 21.1456 10.8810 13.0130

JOB |

Energies

Energy Value Units
SCF Done: -2257.72883729 Eh
Zero-point correction 0.448232 Eh
Thermal correction to Energy 0.477923 Eh
Thermal correction to Enthalpy 0.478868 Eh
Thermal correction to Gibbs Free Energy 0.383952 Eh
Sum of electronic and zero-point Energies -2257.280605 Eh
Sum of electronic and thermal Energies -2257.250914 Eh
Sum of electronic and thermal Enthalpies -2257.249970 Eh
Sum of electronic and thermal Free Energies -2257.344886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 2.7549 1.0813 2.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7109 -217.5475 -192.9299 9.9362 21.5674 1.6778

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