GENERAL INFO

Title: 000222771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O
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: -808.938530772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4703 -3.1922 -1.4625 3.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5349 -120.5669 -116.8979 -3.4278 7.4676 -6.2312

JOB |

Energies

Energy Value Units
SCF Done: -808.938425687 Eh
Zero-point correction 0.391938 Eh
Thermal correction to Energy 0.413377 Eh
Thermal correction to Enthalpy 0.414322 Eh
Thermal correction to Gibbs Free Energy 0.337423 Eh
Sum of electronic and zero-point Energies -808.546488 Eh
Sum of electronic and thermal Energies -808.525048 Eh
Sum of electronic and thermal Enthalpies -808.524104 Eh
Sum of electronic and thermal Free Energies -808.601003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9969 -2.2821 1.8305 3.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3724 -118.0523 -119.3364 -5.1767 8.5222 1.0193

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