GENERAL INFO

Title: 000236651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O
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: -745.283490046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2039 3.5962 -0.1446 4.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8197 -99.3863 -105.0959 0.4624 -1.8394 2.6950

JOB |

Energies

Energy Value Units
SCF Done: -745.283478126 Eh
Zero-point correction 0.303866 Eh
Thermal correction to Energy 0.319826 Eh
Thermal correction to Enthalpy 0.320770 Eh
Thermal correction to Gibbs Free Energy 0.258856 Eh
Sum of electronic and zero-point Energies -744.979612 Eh
Sum of electronic and thermal Energies -744.963652 Eh
Sum of electronic and thermal Enthalpies -744.962708 Eh
Sum of electronic and thermal Free Energies -745.024622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2082 -3.5898 0.2204 4.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5238 -99.3756 -105.1694 0.1762 1.9530 2.4456

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