GENERAL INFO

Title: 000026652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 2
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: -897.736664951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0750 -1.1297 -1.5594 3.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9807 -123.3027 -119.6942 -22.4522 11.7299 -5.3689

JOB |

Energies

Energy Value Units
SCF Done: -897.736659963 Eh
Zero-point correction 0.341820 Eh
Thermal correction to Energy 0.362487 Eh
Thermal correction to Enthalpy 0.363431 Eh
Thermal correction to Gibbs Free Energy 0.289251 Eh
Sum of electronic and zero-point Energies -897.394840 Eh
Sum of electronic and thermal Energies -897.374173 Eh
Sum of electronic and thermal Enthalpies -897.373229 Eh
Sum of electronic and thermal Free Energies -897.447409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1393 0.8641 -1.6001 3.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3096 -119.3216 -119.4242 -23.6230 -11.6543 6.7449

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