GENERAL INFO

Title: 000164066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 4 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: -1522.46118430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6136 9.2087 -5.2325 11.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5419 -192.9568 -197.2654 -46.9346 -9.4730 2.9366

JOB |

Energies

Energy Value Units
SCF Done: -1522.46118666 Eh
Zero-point correction 0.459465 Eh
Thermal correction to Energy 0.490938 Eh
Thermal correction to Enthalpy 0.491883 Eh
Thermal correction to Gibbs Free Energy 0.388596 Eh
Sum of electronic and zero-point Energies -1522.001722 Eh
Sum of electronic and thermal Energies -1521.970248 Eh
Sum of electronic and thermal Enthalpies -1521.969304 Eh
Sum of electronic and thermal Free Energies -1522.072590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6853 -9.5360 -4.5347 11.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8403 -194.3089 -197.1731 -46.2959 12.6005 -3.4504

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