GENERAL INFO

Title: 000247131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H33N9
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: -1196.86533008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0684 0.2865 -0.8222 0.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8210 -145.8967 -165.9149 1.2307 -1.6583 -6.7837

JOB |

Energies

Energy Value Units
SCF Done: -1196.86518016 Eh
Zero-point correction 0.518625 Eh
Thermal correction to Energy 0.545145 Eh
Thermal correction to Enthalpy 0.546089 Eh
Thermal correction to Gibbs Free Energy 0.459322 Eh
Sum of electronic and zero-point Energies -1196.346556 Eh
Sum of electronic and thermal Energies -1196.320035 Eh
Sum of electronic and thermal Enthalpies -1196.319091 Eh
Sum of electronic and thermal Free Energies -1196.405858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3119 0.0213 0.8155 0.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2785 -150.1760 -165.9447 -0.0723 -6.5876 0.1755

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