GENERAL INFO

Title: 000152698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -848.608216714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0662 -5.8994 -0.0133 5.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
144.4725 -95.6762 -104.9640 0.1643 15.8463 0.0501

JOB |

Energies

Energy Value Units
SCF Done: -848.608238832 Eh
Zero-point correction 0.432695 Eh
Thermal correction to Energy 0.454271 Eh
Thermal correction to Enthalpy 0.455215 Eh
Thermal correction to Gibbs Free Energy 0.381068 Eh
Sum of electronic and zero-point Energies -848.175544 Eh
Sum of electronic and thermal Energies -848.153968 Eh
Sum of electronic and thermal Enthalpies -848.153024 Eh
Sum of electronic and thermal Free Energies -848.227171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 4.6869 -0.0018 4.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
145.4648 -97.0129 -105.9533 -0.0058 -1.8623 0.0025

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