GENERAL INFO

Title: 000106829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 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: -866.837376095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3054 -0.7945 0.9908 1.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7649 -110.2280 -123.9168 -0.3834 3.3710 4.8499

JOB |

Energies

Energy Value Units
SCF Done: -866.837359066 Eh
Zero-point correction 0.381477 Eh
Thermal correction to Energy 0.404082 Eh
Thermal correction to Enthalpy 0.405026 Eh
Thermal correction to Gibbs Free Energy 0.328109 Eh
Sum of electronic and zero-point Energies -866.455882 Eh
Sum of electronic and thermal Energies -866.433277 Eh
Sum of electronic and thermal Enthalpies -866.432333 Eh
Sum of electronic and thermal Free Energies -866.509250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3131 0.7183 1.0445 1.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7339 -109.7860 -124.4966 -0.5934 -3.5956 -4.1790

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