GENERAL INFO

Title: 000127452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 1 O 11
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: -1468.18988028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4170 -2.8470 -0.8468 6.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4907 -142.3498 -164.6012 8.7324 1.2782 -5.1992

JOB |

Energies

Energy Value Units
SCF Done: -1468.18979621 Eh
Zero-point correction 0.430449 Eh
Thermal correction to Energy 0.461528 Eh
Thermal correction to Enthalpy 0.462472 Eh
Thermal correction to Gibbs Free Energy 0.365703 Eh
Sum of electronic and zero-point Energies -1467.759348 Eh
Sum of electronic and thermal Energies -1467.728268 Eh
Sum of electronic and thermal Enthalpies -1467.727324 Eh
Sum of electronic and thermal Free Energies -1467.824093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2379 -3.1380 0.9430 6.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4996 -139.7254 -166.6468 -4.0514 3.8567 0.0386

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