GENERAL INFO

Title: 000263551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O3
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: -894.347126678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1887 5.7193 -0.1828 6.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9482 -120.4891 -115.5052 4.6196 -1.6626 -3.6314

JOB |

Energies

Energy Value Units
SCF Done: -894.347103890 Eh
Zero-point correction 0.286151 Eh
Thermal correction to Energy 0.305526 Eh
Thermal correction to Enthalpy 0.306471 Eh
Thermal correction to Gibbs Free Energy 0.235300 Eh
Sum of electronic and zero-point Energies -894.060953 Eh
Sum of electronic and thermal Energies -894.041578 Eh
Sum of electronic and thermal Enthalpies -894.040633 Eh
Sum of electronic and thermal Free Energies -894.111804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4018 4.5042 2.3823 6.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6216 -111.8408 -117.7049 2.0827 -5.8441 -1.4806

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