GENERAL INFO

Title: 000031928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 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: -1022.14189716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4423 0.3121 -0.5675 0.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7177 -149.7015 -152.9349 -0.0600 -5.6145 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -1022.14186011 Eh
Zero-point correction 0.533895 Eh
Thermal correction to Energy 0.557425 Eh
Thermal correction to Enthalpy 0.558370 Eh
Thermal correction to Gibbs Free Energy 0.478212 Eh
Sum of electronic and zero-point Energies -1021.607965 Eh
Sum of electronic and thermal Energies -1021.584435 Eh
Sum of electronic and thermal Enthalpies -1021.583491 Eh
Sum of electronic and thermal Free Energies -1021.663648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4418 -0.1310 0.6345 0.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8246 -150.0383 -152.6896 1.7781 5.1874 -1.0090

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