GENERAL INFO

Title: 000206132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124298
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: -885.325857754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1282 3.6250 -2.4078 5.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3059 -125.7257 -128.1260 4.5214 3.1308 2.6357

JOB |

Energies

Energy Value Units
SCF Done: -885.325759898 Eh
Zero-point correction 0.422955 Eh
Thermal correction to Energy 0.442902 Eh
Thermal correction to Enthalpy 0.443846 Eh
Thermal correction to Gibbs Free Energy 0.374048 Eh
Sum of electronic and zero-point Energies -884.902805 Eh
Sum of electronic and thermal Energies -884.882858 Eh
Sum of electronic and thermal Enthalpies -884.881914 Eh
Sum of electronic and thermal Free Energies -884.951712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5067 2.5288 -1.4176 5.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6418 -123.1094 -125.5705 2.8716 3.0927 4.5189

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