GENERAL INFO

Title: 000001642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -896.485667847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0860 3.7248 -1.1387 3.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1905 -117.4680 -113.9616 7.6400 5.4173 3.7604

JOB |

Energies

Energy Value Units
SCF Done: -896.485670815 Eh
Zero-point correction 0.319529 Eh
Thermal correction to Energy 0.337821 Eh
Thermal correction to Enthalpy 0.338765 Eh
Thermal correction to Gibbs Free Energy 0.271827 Eh
Sum of electronic and zero-point Energies -896.166142 Eh
Sum of electronic and thermal Energies -896.147850 Eh
Sum of electronic and thermal Enthalpies -896.146905 Eh
Sum of electronic and thermal Free Energies -896.213844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1296 3.6713 1.2973 3.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2206 -117.5813 -114.2622 -7.5615 5.0411 -4.1482

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