GENERAL INFO

Title: 000064208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 1
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: -848.210398117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1498 1.7659 -3.2889 3.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5045 -118.7613 -124.2919 1.7148 -3.6913 -0.2188

JOB |

Energies

Energy Value Units
SCF Done: -848.210290623 Eh
Zero-point correction 0.428070 Eh
Thermal correction to Energy 0.445798 Eh
Thermal correction to Enthalpy 0.446743 Eh
Thermal correction to Gibbs Free Energy 0.381634 Eh
Sum of electronic and zero-point Energies -847.782221 Eh
Sum of electronic and thermal Energies -847.764492 Eh
Sum of electronic and thermal Enthalpies -847.763548 Eh
Sum of electronic and thermal Free Energies -847.828657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1256 -1.9738 -3.1772 3.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3323 -118.6298 -124.5162 1.8129 3.3500 -0.1017

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