GENERAL INFO

Title: 000020997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Cl 1 N 1 O 6
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: -1815.96283001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3512 -5.4814 -3.8559 7.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9985 -185.9853 -189.2554 -4.1108 9.2992 4.2869

JOB |

Energies

Energy Value Units
SCF Done: -1815.96280760 Eh
Zero-point correction 0.399211 Eh
Thermal correction to Energy 0.428067 Eh
Thermal correction to Enthalpy 0.429011 Eh
Thermal correction to Gibbs Free Energy 0.334751 Eh
Sum of electronic and zero-point Energies -1815.563597 Eh
Sum of electronic and thermal Energies -1815.534740 Eh
Sum of electronic and thermal Enthalpies -1815.533796 Eh
Sum of electronic and thermal Free Energies -1815.628057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8596 3.7648 5.3007 7.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1502 -191.5904 -185.9463 4.3566 -9.9398 2.7395

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