GENERAL INFO

Title: 000044434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28736
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: -808.935646622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4612 1.7642 -3.1079 3.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8291 -117.3000 -111.4017 2.5598 2.2546 -1.7000

JOB |

Energies

Energy Value Units
SCF Done: -808.935576331 Eh
Zero-point correction 0.391432 Eh
Thermal correction to Energy 0.412175 Eh
Thermal correction to Enthalpy 0.413119 Eh
Thermal correction to Gibbs Free Energy 0.339118 Eh
Sum of electronic and zero-point Energies -808.544144 Eh
Sum of electronic and thermal Energies -808.523401 Eh
Sum of electronic and thermal Enthalpies -808.522457 Eh
Sum of electronic and thermal Free Energies -808.596459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5083 -0.6075 -3.5157 3.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4921 -117.1877 -111.0583 3.7447 -0.2275 -0.1449

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