GENERAL INFO

Title: 000224532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130943
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: -923.305281378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4514 -2.1447 0.1269 4.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1810 -109.7406 -129.6336 -11.8129 -2.2275 1.6277

JOB |

Energies

Energy Value Units
SCF Done: -923.305250575 Eh
Zero-point correction 0.424266 Eh
Thermal correction to Energy 0.446407 Eh
Thermal correction to Enthalpy 0.447351 Eh
Thermal correction to Gibbs Free Energy 0.374006 Eh
Sum of electronic and zero-point Energies -922.880985 Eh
Sum of electronic and thermal Energies -922.858844 Eh
Sum of electronic and thermal Enthalpies -922.857900 Eh
Sum of electronic and thermal Free Energies -922.931244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4065 2.2240 0.2603 4.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1892 -109.4808 -129.2562 10.9901 1.6308 2.7858

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