GENERAL INFO

Title: 000211252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H36N4
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: -925.183827518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.2347 0.0066 1.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9807 -135.7959 -138.2088 -0.0038 0.6146 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -925.183828036 Eh
Zero-point correction 0.527017 Eh
Thermal correction to Energy 0.549713 Eh
Thermal correction to Enthalpy 0.550657 Eh
Thermal correction to Gibbs Free Energy 0.472987 Eh
Sum of electronic and zero-point Energies -924.656811 Eh
Sum of electronic and thermal Energies -924.634115 Eh
Sum of electronic and thermal Enthalpies -924.633171 Eh
Sum of electronic and thermal Free Energies -924.710841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -1.2347 0.0120 1.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9835 -135.8619 -138.2055 -0.0055 -0.6272 -0.0246

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