GENERAL INFO

Title: 000208583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -923.333711745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9089 -6.6325 0.4415 6.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8544 -137.8790 -128.3348 6.3055 -2.3861 -3.1139

JOB |

Energies

Energy Value Units
SCF Done: -923.333637714 Eh
Zero-point correction 0.423524 Eh
Thermal correction to Energy 0.447351 Eh
Thermal correction to Enthalpy 0.448295 Eh
Thermal correction to Gibbs Free Energy 0.365819 Eh
Sum of electronic and zero-point Energies -922.910114 Eh
Sum of electronic and thermal Energies -922.886287 Eh
Sum of electronic and thermal Enthalpies -922.885343 Eh
Sum of electronic and thermal Free Energies -922.967818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1425 -6.8148 0.2948 6.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9369 -139.6943 -128.8965 4.4557 -0.8691 -2.2718

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