GENERAL INFO

Title: 000216413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126546
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: -808.963677574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7180 0.6568 2.4031 3.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4041 -117.0429 -115.0852 0.0807 11.0859 -8.0036

JOB |

Energies

Energy Value Units
SCF Done: -808.963644816 Eh
Zero-point correction 0.390285 Eh
Thermal correction to Energy 0.412573 Eh
Thermal correction to Enthalpy 0.413517 Eh
Thermal correction to Gibbs Free Energy 0.337355 Eh
Sum of electronic and zero-point Energies -808.573360 Eh
Sum of electronic and thermal Energies -808.551072 Eh
Sum of electronic and thermal Enthalpies -808.550127 Eh
Sum of electronic and thermal Free Energies -808.626290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7868 2.4134 -0.0015 3.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5722 -115.7286 -115.6507 11.1238 1.9646 6.5082

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