GENERAL INFO

Title: 000033692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -810.099228606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0759 0.4907 -0.7680 1.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9055 -114.2488 -113.2961 -15.7314 7.3419 2.6450

JOB |

Energies

Energy Value Units
SCF Done: -810.099142200 Eh
Zero-point correction 0.412676 Eh
Thermal correction to Energy 0.434654 Eh
Thermal correction to Enthalpy 0.435598 Eh
Thermal correction to Gibbs Free Energy 0.356477 Eh
Sum of electronic and zero-point Energies -809.686467 Eh
Sum of electronic and thermal Energies -809.664488 Eh
Sum of electronic and thermal Enthalpies -809.663544 Eh
Sum of electronic and thermal Free Energies -809.742665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0681 -0.5838 -0.7120 1.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9645 -115.1136 -112.7850 -16.0271 -5.2087 -2.5929

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