GENERAL INFO

Title: 000021079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 N 3 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: -904.637596882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7427 0.4525 -0.1179 1.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0155 -142.8112 -125.7772 -0.9526 0.1885 -1.7884

JOB |

Energies

Energy Value Units
SCF Done: -904.637496201 Eh
Zero-point correction 0.464432 Eh
Thermal correction to Energy 0.484605 Eh
Thermal correction to Enthalpy 0.485549 Eh
Thermal correction to Gibbs Free Energy 0.414233 Eh
Sum of electronic and zero-point Energies -904.173064 Eh
Sum of electronic and thermal Energies -904.152891 Eh
Sum of electronic and thermal Enthalpies -904.151947 Eh
Sum of electronic and thermal Free Energies -904.223263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7975 0.0631 -0.1475 1.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5501 -142.2043 -125.8675 3.2167 0.7219 -2.1393

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