GENERAL INFO

Title: 000266648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O3
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: -1010.97385307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8179 -0.5649 -4.5552 5.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5779 -138.5296 -135.0357 -5.4700 21.4699 1.4454

JOB |

Energies

Energy Value Units
SCF Done: -1010.97382980 Eh
Zero-point correction 0.348546 Eh
Thermal correction to Energy 0.371539 Eh
Thermal correction to Enthalpy 0.372483 Eh
Thermal correction to Gibbs Free Energy 0.293709 Eh
Sum of electronic and zero-point Energies -1010.625284 Eh
Sum of electronic and thermal Energies -1010.602291 Eh
Sum of electronic and thermal Enthalpies -1010.601346 Eh
Sum of electronic and thermal Free Energies -1010.680121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9924 3.4790 0.9848 5.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9143 -122.7241 -135.6535 -16.0514 -14.1797 6.6054

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