GENERAL INFO

Title: 000128564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 3 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: -1280.16259013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4235 -1.3085 0.1226 1.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9403 -162.6604 -166.9000 -25.1212 -6.5809 14.1019

JOB |

Energies

Energy Value Units
SCF Done: -1280.16248540 Eh
Zero-point correction 0.462637 Eh
Thermal correction to Energy 0.492889 Eh
Thermal correction to Enthalpy 0.493833 Eh
Thermal correction to Gibbs Free Energy 0.396251 Eh
Sum of electronic and zero-point Energies -1279.699849 Eh
Sum of electronic and thermal Energies -1279.669597 Eh
Sum of electronic and thermal Enthalpies -1279.668652 Eh
Sum of electronic and thermal Free Energies -1279.766235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6870 -0.9395 0.1548 1.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3733 -176.7944 -166.3374 -22.6853 -11.1580 9.6767

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