GENERAL INFO

Title: 000217795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O2
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: -897.738592157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3383 -0.5993 3.2577 6.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5072 -123.8058 -120.6684 -1.6567 1.5672 -12.8288

JOB |

Energies

Energy Value Units
SCF Done: -897.738524243 Eh
Zero-point correction 0.340496 Eh
Thermal correction to Energy 0.360575 Eh
Thermal correction to Enthalpy 0.361519 Eh
Thermal correction to Gibbs Free Energy 0.290328 Eh
Sum of electronic and zero-point Energies -897.398028 Eh
Sum of electronic and thermal Energies -897.377950 Eh
Sum of electronic and thermal Enthalpies -897.377005 Eh
Sum of electronic and thermal Free Energies -897.448196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5122 1.5461 -2.5876 6.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4411 -117.2850 -127.4182 3.6934 2.7459 -11.7992

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