GENERAL INFO

Title: 000285690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N6O2
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: -1178.95181241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7987 -2.0341 -4.5764 7.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9454 -155.3553 -155.5902 23.2900 13.5354 -4.3245

JOB |

Energies

Energy Value Units
SCF Done: -1178.95172129 Eh
Zero-point correction 0.429810 Eh
Thermal correction to Energy 0.455624 Eh
Thermal correction to Enthalpy 0.456569 Eh
Thermal correction to Gibbs Free Energy 0.370944 Eh
Sum of electronic and zero-point Energies -1178.521912 Eh
Sum of electronic and thermal Energies -1178.496097 Eh
Sum of electronic and thermal Enthalpies -1178.495153 Eh
Sum of electronic and thermal Free Energies -1178.580777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8246 2.8725 -4.0666 7.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8045 -157.4189 -153.6659 24.8144 -8.6091 4.3107

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