GENERAL INFO

Title: 000040643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 O 5
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: -1210.02491701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3652 -0.4400 2.0293 2.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1677 -138.9221 -162.7027 -1.2013 4.4280 -0.8582

JOB |

Energies

Energy Value Units
SCF Done: -1210.02488734 Eh
Zero-point correction 0.476024 Eh
Thermal correction to Energy 0.506973 Eh
Thermal correction to Enthalpy 0.507917 Eh
Thermal correction to Gibbs Free Energy 0.409279 Eh
Sum of electronic and zero-point Energies -1209.548864 Eh
Sum of electronic and thermal Energies -1209.517915 Eh
Sum of electronic and thermal Enthalpies -1209.516970 Eh
Sum of electronic and thermal Free Energies -1209.615608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4997 -0.5208 -1.9817 2.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9069 -138.9606 -162.9598 1.0254 2.0420 -0.3784

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