GENERAL INFO

Title: 000228354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21N3O
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: -594.198380456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1073 -3.9356 0.3887 5.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4798 -91.1264 -83.5797 5.8420 -0.3503 -3.5952

JOB |

Energies

Energy Value Units
SCF Done: -594.198378042 Eh
Zero-point correction 0.299152 Eh
Thermal correction to Energy 0.316027 Eh
Thermal correction to Enthalpy 0.316971 Eh
Thermal correction to Gibbs Free Energy 0.252164 Eh
Sum of electronic and zero-point Energies -593.899226 Eh
Sum of electronic and thermal Energies -593.882351 Eh
Sum of electronic and thermal Enthalpies -593.881407 Eh
Sum of electronic and thermal Free Energies -593.946214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0557 -3.9538 0.5695 5.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5020 -92.0979 -83.3971 6.0647 -0.7634 -2.9692

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