GENERAL INFO

Title: 000273871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N3O2
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: -784.715243308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2387 3.1716 3.0017 4.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7875 -102.3091 -104.5594 21.3159 11.1687 -4.0681

JOB |

Energies

Energy Value Units
SCF Done: -784.715243736 Eh
Zero-point correction 0.346446 Eh
Thermal correction to Energy 0.365205 Eh
Thermal correction to Enthalpy 0.366149 Eh
Thermal correction to Gibbs Free Energy 0.299428 Eh
Sum of electronic and zero-point Energies -784.368798 Eh
Sum of electronic and thermal Energies -784.350039 Eh
Sum of electronic and thermal Enthalpies -784.349095 Eh
Sum of electronic and thermal Free Energies -784.415815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1868 -3.9507 1.8660 4.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0972 -104.9086 -101.6614 24.1926 -4.3098 3.3911

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