GENERAL INFO

Title: 000033696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -902.019339251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8611 0.0172 -1.6012 4.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8127 -126.4949 -129.9555 -1.4117 8.2253 0.2012

JOB |

Energies

Energy Value Units
SCF Done: -902.019284524 Eh
Zero-point correction 0.398902 Eh
Thermal correction to Energy 0.420975 Eh
Thermal correction to Enthalpy 0.421919 Eh
Thermal correction to Gibbs Free Energy 0.346668 Eh
Sum of electronic and zero-point Energies -901.620382 Eh
Sum of electronic and thermal Energies -901.598310 Eh
Sum of electronic and thermal Enthalpies -901.597366 Eh
Sum of electronic and thermal Free Energies -901.672617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8554 -0.3615 1.5735 4.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0415 -126.6348 -130.0820 -0.6074 8.0162 -1.0836

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