GENERAL INFO

Title: 000040853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -945.331978906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5817 -1.3136 -0.4296 1.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1659 -134.1928 -129.2109 -3.3766 -1.0396 7.4132

JOB |

Energies

Energy Value Units
SCF Done: -945.331975939 Eh
Zero-point correction 0.441854 Eh
Thermal correction to Energy 0.465265 Eh
Thermal correction to Enthalpy 0.466209 Eh
Thermal correction to Gibbs Free Energy 0.389299 Eh
Sum of electronic and zero-point Energies -944.890122 Eh
Sum of electronic and thermal Energies -944.866711 Eh
Sum of electronic and thermal Enthalpies -944.865767 Eh
Sum of electronic and thermal Free Energies -944.942677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8294 -1.2245 0.2447 1.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5825 -131.0303 -131.0692 3.4634 0.7917 -7.8900

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