GENERAL INFO

Title: 000034835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 6
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: -1027.47450893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8516 -0.3527 -0.1550 2.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6326 -133.8011 -129.9067 2.8365 4.1070 -9.9949

JOB |

Energies

Energy Value Units
SCF Done: -1027.47450548 Eh
Zero-point correction 0.403208 Eh
Thermal correction to Energy 0.424377 Eh
Thermal correction to Enthalpy 0.425321 Eh
Thermal correction to Gibbs Free Energy 0.348829 Eh
Sum of electronic and zero-point Energies -1027.071297 Eh
Sum of electronic and thermal Energies -1027.050128 Eh
Sum of electronic and thermal Enthalpies -1027.049184 Eh
Sum of electronic and thermal Free Energies -1027.125676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8221 0.5454 -0.1472 2.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1527 -121.4819 -142.7365 0.4570 3.2742 -1.1476

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