GENERAL INFO

Title: 000133508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 7 O 5
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: -1610.80921392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3072 -0.3827 -1.8630 2.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9518 -195.5244 -202.1215 -27.8049 21.9268 -0.7395

JOB |

Energies

Energy Value Units
SCF Done: -1610.80918309 Eh
Zero-point correction 0.457531 Eh
Thermal correction to Energy 0.488416 Eh
Thermal correction to Enthalpy 0.489360 Eh
Thermal correction to Gibbs Free Energy 0.395907 Eh
Sum of electronic and zero-point Energies -1610.351652 Eh
Sum of electronic and thermal Energies -1610.320767 Eh
Sum of electronic and thermal Enthalpies -1610.319823 Eh
Sum of electronic and thermal Free Energies -1610.413276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3390 0.3034 1.8546 2.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8201 -209.5915 -201.1971 23.4006 16.8967 -3.7238

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