GENERAL INFO

Title: 000266308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28N2O2
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: -885.266887950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2527 -0.3372 1.0125 3.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7557 -130.9742 -123.1749 7.7169 5.0804 -9.3214

JOB |

Energies

Energy Value Units
SCF Done: -885.266821073 Eh
Zero-point correction 0.417805 Eh
Thermal correction to Energy 0.439596 Eh
Thermal correction to Enthalpy 0.440540 Eh
Thermal correction to Gibbs Free Energy 0.367382 Eh
Sum of electronic and zero-point Energies -884.849016 Eh
Sum of electronic and thermal Energies -884.827225 Eh
Sum of electronic and thermal Enthalpies -884.826281 Eh
Sum of electronic and thermal Free Energies -884.899440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2575 0.3880 -0.9785 3.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0007 -129.4065 -124.8855 -7.4045 -5.7327 -9.9743

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