GENERAL INFO

Title: 000201721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 1
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: -791.662319807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4821 -0.0780 0.9467 1.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4795 -117.8365 -108.6321 4.2391 3.5136 4.5616

JOB |

Energies

Energy Value Units
SCF Done: -791.662330164 Eh
Zero-point correction 0.381204 Eh
Thermal correction to Energy 0.400820 Eh
Thermal correction to Enthalpy 0.401764 Eh
Thermal correction to Gibbs Free Energy 0.332866 Eh
Sum of electronic and zero-point Energies -791.281126 Eh
Sum of electronic and thermal Energies -791.261510 Eh
Sum of electronic and thermal Enthalpies -791.260566 Eh
Sum of electronic and thermal Free Energies -791.329464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4745 -0.0874 0.9576 1.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5863 -117.9884 -108.6012 4.3096 3.8180 4.3315

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