GENERAL INFO

Title: 000059630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -906.526303277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2237 -1.1876 5.8433 5.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
50.6373 -104.9044 -110.8188 -10.3941 -0.7742 4.4703

JOB |

Energies

Energy Value Units
SCF Done: -906.526129181 Eh
Zero-point correction 0.512553 Eh
Thermal correction to Energy 0.534104 Eh
Thermal correction to Enthalpy 0.535048 Eh
Thermal correction to Gibbs Free Energy 0.463856 Eh
Sum of electronic and zero-point Energies -906.013576 Eh
Sum of electronic and thermal Energies -905.992025 Eh
Sum of electronic and thermal Enthalpies -905.991081 Eh
Sum of electronic and thermal Free Energies -906.062273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7455 0.3302 5.5512 5.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
51.0284 -104.2120 -112.3377 -7.2761 -1.3571 -3.5796

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