GENERAL INFO

Title: 000274801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2O2
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: -923.341579884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6296 -0.7928 -1.5363 2.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6430 -128.7575 -126.8019 3.5226 12.9131 -4.0754

JOB |

Energies

Energy Value Units
SCF Done: -923.341558490 Eh
Zero-point correction 0.423841 Eh
Thermal correction to Energy 0.448172 Eh
Thermal correction to Enthalpy 0.449116 Eh
Thermal correction to Gibbs Free Energy 0.365388 Eh
Sum of electronic and zero-point Energies -922.917717 Eh
Sum of electronic and thermal Energies -922.893387 Eh
Sum of electronic and thermal Enthalpies -922.892443 Eh
Sum of electronic and thermal Free Energies -922.976170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6437 0.0868 -1.7133 2.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2854 -124.7037 -131.0679 -3.7438 13.1884 -3.0521

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