GENERAL INFO

Title: 000162396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 O 8
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: -1614.84599744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5318 -1.5152 -0.3792 8.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8249 -198.5796 -206.2889 1.2472 -1.6659 15.8758

JOB |

Energies

Energy Value Units
SCF Done: -1614.84597779 Eh
Zero-point correction 0.406326 Eh
Thermal correction to Energy 0.434392 Eh
Thermal correction to Enthalpy 0.435336 Eh
Thermal correction to Gibbs Free Energy 0.343116 Eh
Sum of electronic and zero-point Energies -1614.439652 Eh
Sum of electronic and thermal Energies -1614.411586 Eh
Sum of electronic and thermal Enthalpies -1614.410642 Eh
Sum of electronic and thermal Free Energies -1614.502862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5549 -1.2750 -0.6479 8.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2794 -211.8424 -193.0953 1.2443 -1.5838 13.4109

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