GENERAL INFO

Title: 000289236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O3
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: -880.711589957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1121 3.7173 -3.4606 5.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8785 -131.7105 -119.5463 -14.8044 9.3783 8.8541

JOB |

Energies

Energy Value Units
SCF Done: -880.711507631 Eh
Zero-point correction 0.340706 Eh
Thermal correction to Energy 0.362425 Eh
Thermal correction to Enthalpy 0.363369 Eh
Thermal correction to Gibbs Free Energy 0.287996 Eh
Sum of electronic and zero-point Energies -880.370802 Eh
Sum of electronic and thermal Energies -880.349083 Eh
Sum of electronic and thermal Enthalpies -880.348139 Eh
Sum of electronic and thermal Free Energies -880.423512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4347 -5.2564 -1.3877 5.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0469 -140.5304 -114.9412 -12.5291 0.0189 -0.5227

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