GENERAL INFO

Title: 000203453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 1
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: -808.946548252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5238 2.6855 -3.2717 4.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4580 -121.3477 -125.1957 -0.6554 -0.5182 14.2039

JOB |

Energies

Energy Value Units
SCF Done: -808.946513215 Eh
Zero-point correction 0.391002 Eh
Thermal correction to Energy 0.412683 Eh
Thermal correction to Enthalpy 0.413627 Eh
Thermal correction to Gibbs Free Energy 0.336254 Eh
Sum of electronic and zero-point Energies -808.555512 Eh
Sum of electronic and thermal Energies -808.533831 Eh
Sum of electronic and thermal Enthalpies -808.532886 Eh
Sum of electronic and thermal Free Energies -808.610259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5220 3.4743 2.8094 4.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5975 -123.3279 -117.9600 6.2295 4.6534 -11.3413

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