GENERAL INFO

Title: 000002187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5
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: -931.653737528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3483 1.8762 -3.4222 5.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4069 -122.2168 -133.9158 -3.1222 2.1727 -18.3138

JOB |

Energies

Energy Value Units
SCF Done: -931.653728613 Eh
Zero-point correction 0.326882 Eh
Thermal correction to Energy 0.348875 Eh
Thermal correction to Enthalpy 0.349819 Eh
Thermal correction to Gibbs Free Energy 0.273410 Eh
Sum of electronic and zero-point Energies -931.326847 Eh
Sum of electronic and thermal Energies -931.304854 Eh
Sum of electronic and thermal Enthalpies -931.303910 Eh
Sum of electronic and thermal Free Energies -931.380318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1883 -3.7920 -2.6975 5.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2081 -120.2754 -141.4735 16.8785 2.5037 14.2592

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