GENERAL INFO

Title: 000192344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 6
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: -910.867749457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0823 -1.3757 0.3978 1.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3784 -141.2473 -129.1001 -10.2799 0.4790 -0.5020

JOB |

Energies

Energy Value Units
SCF Done: -910.867833922 Eh
Zero-point correction 0.336820 Eh
Thermal correction to Energy 0.356719 Eh
Thermal correction to Enthalpy 0.357663 Eh
Thermal correction to Gibbs Free Energy 0.287276 Eh
Sum of electronic and zero-point Energies -910.531014 Eh
Sum of electronic and thermal Energies -910.511115 Eh
Sum of electronic and thermal Enthalpies -910.510171 Eh
Sum of electronic and thermal Free Energies -910.580558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0893 -1.2888 -0.6241 1.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1963 -141.4291 -129.2926 9.5912 2.6928 -1.5546

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