GENERAL INFO

Title: 000037426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -901.277431299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -2.5570 -0.0966 2.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2864 -96.6722 -135.1800 0.0345 -0.8932 1.7561

JOB |

Energies

Energy Value Units
SCF Done: -901.277444346 Eh
Zero-point correction 0.392154 Eh
Thermal correction to Energy 0.413744 Eh
Thermal correction to Enthalpy 0.414688 Eh
Thermal correction to Gibbs Free Energy 0.342155 Eh
Sum of electronic and zero-point Energies -900.885290 Eh
Sum of electronic and thermal Energies -900.863700 Eh
Sum of electronic and thermal Enthalpies -900.862756 Eh
Sum of electronic and thermal Free Energies -900.935289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.9484 -0.1156 1.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2792 -97.3091 -135.1195 -0.0008 0.0067 -2.3676

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