GENERAL INFO

Title: 000054706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 4 O 3
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: -1295.77179048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8063 0.7487 5.2017 7.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4769 -171.0483 -169.6224 4.3941 3.4268 -2.0363

JOB |

Energies

Energy Value Units
SCF Done: -1295.77181102 Eh
Zero-point correction 0.423883 Eh
Thermal correction to Energy 0.451461 Eh
Thermal correction to Enthalpy 0.452405 Eh
Thermal correction to Gibbs Free Energy 0.362231 Eh
Sum of electronic and zero-point Energies -1295.347928 Eh
Sum of electronic and thermal Energies -1295.320350 Eh
Sum of electronic and thermal Enthalpies -1295.319406 Eh
Sum of electronic and thermal Free Energies -1295.409580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3996 5.5629 0.6514 7.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9844 -167.6816 -170.4181 -0.6018 -3.4610 -0.3564

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