GENERAL INFO

Title: 000022024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13972
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: -902.019240862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6252 1.4753 -0.9942 3.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6007 -122.2401 -133.9255 7.3481 3.5041 -1.4985

JOB |

Energies

Energy Value Units
SCF Done: -902.019143802 Eh
Zero-point correction 0.403477 Eh
Thermal correction to Energy 0.422932 Eh
Thermal correction to Enthalpy 0.423876 Eh
Thermal correction to Gibbs Free Energy 0.355901 Eh
Sum of electronic and zero-point Energies -901.615667 Eh
Sum of electronic and thermal Energies -901.596212 Eh
Sum of electronic and thermal Enthalpies -901.595268 Eh
Sum of electronic and thermal Free Energies -901.663243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4599 -1.7992 -0.8759 3.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5776 -123.9940 -134.0612 8.3255 -3.9257 0.9484

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