GENERAL INFO

Title: 000108997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 10
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: -1712.38596558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4607 -2.0908 0.1822 2.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6414 -172.2143 -196.8703 -6.0380 1.4854 -5.4544

JOB |

Energies

Energy Value Units
SCF Done: -1712.38600622 Eh
Zero-point correction 0.438058 Eh
Thermal correction to Energy 0.472509 Eh
Thermal correction to Enthalpy 0.473453 Eh
Thermal correction to Gibbs Free Energy 0.365551 Eh
Sum of electronic and zero-point Energies -1711.947948 Eh
Sum of electronic and thermal Energies -1711.913497 Eh
Sum of electronic and thermal Enthalpies -1711.912553 Eh
Sum of electronic and thermal Free Energies -1712.020455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4754 2.0903 0.1527 2.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6340 -171.2431 -197.9200 6.1991 -0.8855 -1.1970

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