GENERAL INFO

Title: 000192718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N2O2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -728.644757675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2580 -1.9366 -2.4312 5.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8720 -82.7180 -86.6504 3.3470 6.4152 -1.5695

JOB |

Energies

Energy Value Units
SCF Done: -728.644771779 Eh
Zero-point correction 0.323772 Eh
Thermal correction to Energy 0.340043 Eh
Thermal correction to Enthalpy 0.340987 Eh
Thermal correction to Gibbs Free Energy 0.279717 Eh
Sum of electronic and zero-point Energies -728.321000 Eh
Sum of electronic and thermal Energies -728.304729 Eh
Sum of electronic and thermal Enthalpies -728.303785 Eh
Sum of electronic and thermal Free Energies -728.365055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3258 1.9902 2.3825 5.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3658 -82.7072 -87.0506 -3.1917 -5.4972 -1.7055

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