GENERAL INFO

Title: 000055473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 5 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1164.05666869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9071 -3.0738 -6.2711 7.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4296 -152.5013 -145.3384 -1.8759 -19.7850 11.4754

JOB |

Energies

Energy Value Units
SCF Done: -1164.05661498 Eh
Zero-point correction 0.464612 Eh
Thermal correction to Energy 0.490907 Eh
Thermal correction to Enthalpy 0.491851 Eh
Thermal correction to Gibbs Free Energy 0.405525 Eh
Sum of electronic and zero-point Energies -1163.592003 Eh
Sum of electronic and thermal Energies -1163.565708 Eh
Sum of electronic and thermal Enthalpies -1163.564764 Eh
Sum of electronic and thermal Free Energies -1163.651090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4868 -4.7685 -5.4252 7.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8029 -145.7421 -162.8117 -10.9919 -16.7717 8.6817

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