GENERAL INFO

Title: 000268186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164615
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: -885.313816703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2122 4.1405 1.7033 6.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2077 -121.5429 -126.9495 9.2534 -12.2620 -2.2977

JOB |

Energies

Energy Value Units
SCF Done: -885.313763119 Eh
Zero-point correction 0.423421 Eh
Thermal correction to Energy 0.442289 Eh
Thermal correction to Enthalpy 0.443233 Eh
Thermal correction to Gibbs Free Energy 0.376026 Eh
Sum of electronic and zero-point Energies -884.890343 Eh
Sum of electronic and thermal Energies -884.871474 Eh
Sum of electronic and thermal Enthalpies -884.870530 Eh
Sum of electronic and thermal Free Energies -884.937737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5472 -3.6249 1.9933 6.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4533 -120.5192 -129.3695 11.2408 10.0390 1.4242

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