GENERAL INFO

Title: 000170702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 2
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: -884.118118079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2512 3.0058 -1.3848 4.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2011 -117.0633 -124.9624 2.8004 -3.7216 -3.9998

JOB |

Energies

Energy Value Units
SCF Done: -884.118092885 Eh
Zero-point correction 0.394783 Eh
Thermal correction to Energy 0.418585 Eh
Thermal correction to Enthalpy 0.419529 Eh
Thermal correction to Gibbs Free Energy 0.338411 Eh
Sum of electronic and zero-point Energies -883.723310 Eh
Sum of electronic and thermal Energies -883.699508 Eh
Sum of electronic and thermal Enthalpies -883.698564 Eh
Sum of electronic and thermal Free Energies -883.779682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2682 3.2458 -0.5846 4.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3404 -116.0681 -126.4965 3.9540 -2.5499 -1.4096

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