GENERAL INFO

Title: 000179405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -942.917834141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3098 0.2749 -0.7181 1.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0521 -125.2948 -136.7848 -5.6698 1.4229 -3.7603

JOB |

Energies

Energy Value Units
SCF Done: -942.917828488 Eh
Zero-point correction 0.396262 Eh
Thermal correction to Energy 0.418951 Eh
Thermal correction to Enthalpy 0.419895 Eh
Thermal correction to Gibbs Free Energy 0.338573 Eh
Sum of electronic and zero-point Energies -942.521567 Eh
Sum of electronic and thermal Energies -942.498878 Eh
Sum of electronic and thermal Enthalpies -942.497934 Eh
Sum of electronic and thermal Free Energies -942.579255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3040 -0.3263 -0.7065 1.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7511 -125.0044 -137.0791 -5.8026 -1.0697 3.0105

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