GENERAL INFO

Title: 000015102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 4
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: -571.959993036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8395 1.7789 -0.5698 2.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5336 -73.9225 -82.8500 -7.4468 3.6520 -1.2165

JOB |

Energies

Energy Value Units
SCF Done: -571.959992122 Eh
Zero-point correction 0.269013 Eh
Thermal correction to Energy 0.283748 Eh
Thermal correction to Enthalpy 0.284692 Eh
Thermal correction to Gibbs Free Energy 0.226599 Eh
Sum of electronic and zero-point Energies -571.690979 Eh
Sum of electronic and thermal Energies -571.676244 Eh
Sum of electronic and thermal Enthalpies -571.675300 Eh
Sum of electronic and thermal Free Energies -571.733393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8516 1.7771 -0.5354 2.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5954 -74.0468 -82.9310 -7.2922 3.3504 -1.0254

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