GENERAL INFO

Title: 000221371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N4
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: -880.011843352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0007 1.2735 1.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1218 -105.2401 -125.7413 -6.5567 0.0069 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -880.011828392 Eh
Zero-point correction 0.380568 Eh
Thermal correction to Energy 0.403722 Eh
Thermal correction to Enthalpy 0.404666 Eh
Thermal correction to Gibbs Free Energy 0.327060 Eh
Sum of electronic and zero-point Energies -879.631260 Eh
Sum of electronic and thermal Energies -879.608106 Eh
Sum of electronic and thermal Enthalpies -879.607162 Eh
Sum of electronic and thermal Free Energies -879.684768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0005 1.2735 1.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9789 -105.3825 -125.8650 -6.4774 -0.0020 0.0068

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