GENERAL INFO

Title: 000103569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 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: -925.757377424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1610 -7.9571 -2.8437 8.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1524 -170.5296 -129.6642 4.1553 -0.3326 -10.7777

JOB |

Energies

Energy Value Units
SCF Done: -925.757269821 Eh
Zero-point correction 0.468894 Eh
Thermal correction to Energy 0.494442 Eh
Thermal correction to Enthalpy 0.495386 Eh
Thermal correction to Gibbs Free Energy 0.407119 Eh
Sum of electronic and zero-point Energies -925.288376 Eh
Sum of electronic and thermal Energies -925.262828 Eh
Sum of electronic and thermal Enthalpies -925.261884 Eh
Sum of electronic and thermal Free Energies -925.350151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3326 -7.6827 2.8779 8.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7196 -172.5317 -129.8170 2.5314 -1.8511 11.2072

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