GENERAL INFO

Title: 000279697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N3O
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: -746.449420310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5220 -4.8641 2.2703 5.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8252 -105.7787 -104.3327 9.9535 -7.9572 1.1007

JOB |

Energies

Energy Value Units
SCF Done: -746.449396990 Eh
Zero-point correction 0.326569 Eh
Thermal correction to Energy 0.343703 Eh
Thermal correction to Enthalpy 0.344647 Eh
Thermal correction to Gibbs Free Energy 0.280870 Eh
Sum of electronic and zero-point Energies -746.122828 Eh
Sum of electronic and thermal Energies -746.105694 Eh
Sum of electronic and thermal Enthalpies -746.104750 Eh
Sum of electronic and thermal Free Energies -746.168526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7275 4.8081 2.2421 5.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9431 -106.5163 -104.8647 8.8851 7.4393 -1.8840

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