GENERAL INFO

Title: 000054152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -907.303532079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0374 0.4245 1.5689 1.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4733 -124.9293 -128.1093 -3.1781 7.6129 3.3151

JOB |

Energies

Energy Value Units
SCF Done: -907.303420630 Eh
Zero-point correction 0.434321 Eh
Thermal correction to Energy 0.457067 Eh
Thermal correction to Enthalpy 0.458011 Eh
Thermal correction to Gibbs Free Energy 0.378971 Eh
Sum of electronic and zero-point Energies -906.869100 Eh
Sum of electronic and thermal Energies -906.846353 Eh
Sum of electronic and thermal Enthalpies -906.845409 Eh
Sum of electronic and thermal Free Energies -906.924450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0327 -0.6338 1.5000 1.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5780 -124.1751 -128.3313 -1.8593 -8.3330 -2.2800

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