GENERAL INFO

Title: 000169849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -648.147091959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9038 -1.1524 -0.0031 2.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9993 -84.7448 -93.9870 1.7775 -0.0013 0.0167

JOB |

Energies

Energy Value Units
SCF Done: -648.147082080 Eh
Zero-point correction 0.283663 Eh
Thermal correction to Energy 0.298419 Eh
Thermal correction to Enthalpy 0.299363 Eh
Thermal correction to Gibbs Free Energy 0.242734 Eh
Sum of electronic and zero-point Energies -647.863419 Eh
Sum of electronic and thermal Energies -647.848663 Eh
Sum of electronic and thermal Enthalpies -647.847719 Eh
Sum of electronic and thermal Free Energies -647.904348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8862 -1.1811 -0.0023 2.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2794 -84.8163 -93.9868 1.8389 -0.0031 0.0087

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