GENERAL INFO

Title: 000050053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 3
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: -919.968835865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4312 -1.2712 -0.3593 1.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1930 -119.0067 -122.6409 13.9382 1.3558 -3.3090

JOB |

Energies

Energy Value Units
SCF Done: -919.968823412 Eh
Zero-point correction 0.371244 Eh
Thermal correction to Energy 0.393928 Eh
Thermal correction to Enthalpy 0.394872 Eh
Thermal correction to Gibbs Free Energy 0.315794 Eh
Sum of electronic and zero-point Energies -919.597579 Eh
Sum of electronic and thermal Energies -919.574896 Eh
Sum of electronic and thermal Enthalpies -919.573952 Eh
Sum of electronic and thermal Free Energies -919.653029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4567 1.0747 0.7529 1.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7866 -117.5430 -124.2644 -12.2825 -5.2780 -1.5234

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