GENERAL INFO

Title: 000209989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 2
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: -868.015950268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0610 2.8171 -1.4839 5.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4715 -120.3502 -122.3350 8.2305 -4.3609 -0.7774

JOB |

Energies

Energy Value Units
SCF Done: -868.015867632 Eh
Zero-point correction 0.405112 Eh
Thermal correction to Energy 0.427942 Eh
Thermal correction to Enthalpy 0.428887 Eh
Thermal correction to Gibbs Free Energy 0.349427 Eh
Sum of electronic and zero-point Energies -867.610755 Eh
Sum of electronic and thermal Energies -867.587925 Eh
Sum of electronic and thermal Enthalpies -867.586981 Eh
Sum of electronic and thermal Free Energies -867.666441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2376 -2.8822 -0.0969 5.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1629 -119.0197 -122.4417 7.9133 1.1062 0.4903

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