GENERAL INFO

Title: 000237742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25N3O
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: -824.919773357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6378 -1.1414 0.3633 1.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0482 -118.3412 -118.2494 -5.2906 -2.4781 -10.2223

JOB |

Energies

Energy Value Units
SCF Done: -824.919815084 Eh
Zero-point correction 0.383443 Eh
Thermal correction to Energy 0.402889 Eh
Thermal correction to Enthalpy 0.403834 Eh
Thermal correction to Gibbs Free Energy 0.332121 Eh
Sum of electronic and zero-point Energies -824.536372 Eh
Sum of electronic and thermal Energies -824.516926 Eh
Sum of electronic and thermal Enthalpies -824.515982 Eh
Sum of electronic and thermal Free Energies -824.587694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6426 -1.0771 -0.5193 1.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3873 -120.9334 -115.4944 5.9709 -1.7840 9.7797

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