GENERAL INFO

Title: 000249992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O2
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: -820.406994603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7490 2.2417 0.2035 2.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7617 -110.7937 -105.0118 -7.4677 -2.7044 0.9727

JOB |

Energies

Energy Value Units
SCF Done: -820.406966484 Eh
Zero-point correction 0.305747 Eh
Thermal correction to Energy 0.324463 Eh
Thermal correction to Enthalpy 0.325407 Eh
Thermal correction to Gibbs Free Energy 0.255308 Eh
Sum of electronic and zero-point Energies -820.101219 Eh
Sum of electronic and thermal Energies -820.082503 Eh
Sum of electronic and thermal Enthalpies -820.081559 Eh
Sum of electronic and thermal Free Energies -820.151659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7905 -2.1819 0.4914 2.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9412 -110.2320 -105.0314 -7.6868 3.3297 -0.0495

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