GENERAL INFO

Title: 000282979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O2
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: -922.200045343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9831 0.0589 -0.2851 3.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2951 -123.9867 -129.9777 -18.9189 -3.1403 1.6619

JOB |

Energies

Energy Value Units
SCF Done: -922.200025815 Eh
Zero-point correction 0.400884 Eh
Thermal correction to Energy 0.423705 Eh
Thermal correction to Enthalpy 0.424649 Eh
Thermal correction to Gibbs Free Energy 0.347836 Eh
Sum of electronic and zero-point Energies -921.799142 Eh
Sum of electronic and thermal Energies -921.776321 Eh
Sum of electronic and thermal Enthalpies -921.775377 Eh
Sum of electronic and thermal Free Energies -921.852190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9910 -0.0965 0.1075 3.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6166 -124.3420 -130.2717 19.2152 2.0258 0.5935

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