GENERAL INFO

Title: 000206278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31NO3
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: -1021.69887683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8932 1.0695 -3.8209 4.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8074 -137.8195 -133.2406 -6.7968 8.1155 9.9313

JOB |

Energies

Energy Value Units
SCF Done: -1021.69878917 Eh
Zero-point correction 0.466948 Eh
Thermal correction to Energy 0.493624 Eh
Thermal correction to Enthalpy 0.494568 Eh
Thermal correction to Gibbs Free Energy 0.405283 Eh
Sum of electronic and zero-point Energies -1021.231841 Eh
Sum of electronic and thermal Energies -1021.205165 Eh
Sum of electronic and thermal Enthalpies -1021.204221 Eh
Sum of electronic and thermal Free Energies -1021.293506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8850 0.6278 -3.9193 4.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2676 -136.4226 -134.9393 -6.5072 8.4549 10.7995

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