GENERAL INFO

Title: 000242960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O3
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: -842.717801651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1225 -4.7939 -0.5463 4.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1861 -113.4703 -119.2338 -6.0853 1.1481 9.1794

JOB |

Energies

Energy Value Units
SCF Done: -842.717742085 Eh
Zero-point correction 0.341114 Eh
Thermal correction to Energy 0.359960 Eh
Thermal correction to Enthalpy 0.360904 Eh
Thermal correction to Gibbs Free Energy 0.293159 Eh
Sum of electronic and zero-point Energies -842.376628 Eh
Sum of electronic and thermal Energies -842.357782 Eh
Sum of electronic and thermal Enthalpies -842.356838 Eh
Sum of electronic and thermal Free Energies -842.424583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9972 -4.7771 -0.8497 4.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4941 -114.8902 -118.0626 -6.8533 1.2573 9.0789

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