GENERAL INFO

Title: 000131499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 3 O 4
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: -1244.27959530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0432 3.9730 -0.8145 6.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0915 -152.0041 -177.5386 7.3826 3.6965 -1.7769

JOB |

Energies

Energy Value Units
SCF Done: -1244.27958462 Eh
Zero-point correction 0.486278 Eh
Thermal correction to Energy 0.516732 Eh
Thermal correction to Enthalpy 0.517676 Eh
Thermal correction to Gibbs Free Energy 0.417722 Eh
Sum of electronic and zero-point Energies -1243.793307 Eh
Sum of electronic and thermal Energies -1243.762853 Eh
Sum of electronic and thermal Enthalpies -1243.761908 Eh
Sum of electronic and thermal Free Energies -1243.861863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3030 -3.6855 0.4278 6.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8775 -151.7769 -177.8850 -6.3687 -3.9983 -1.7906

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