GENERAL INFO

Title: 000231149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2O
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: -848.142880707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2122 0.0694 1.2929 1.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1016 -118.4857 -122.9654 2.4819 15.4703 -2.7683

JOB |

Energies

Energy Value Units
SCF Done: -848.142865707 Eh
Zero-point correction 0.421645 Eh
Thermal correction to Energy 0.443043 Eh
Thermal correction to Enthalpy 0.443987 Eh
Thermal correction to Gibbs Free Energy 0.368222 Eh
Sum of electronic and zero-point Energies -847.721221 Eh
Sum of electronic and thermal Energies -847.699823 Eh
Sum of electronic and thermal Enthalpies -847.698879 Eh
Sum of electronic and thermal Free Energies -847.774644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2130 0.0206 -1.2936 1.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4481 -118.1011 -123.3470 -1.5737 -15.2330 -2.5453

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