GENERAL INFO

Title: 000097314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 6 O 2
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: -1177.61743582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9524 -1.2672 -2.3794 2.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7890 -143.6072 -152.5471 4.2905 23.6722 -10.9865

JOB |

Energies

Energy Value Units
SCF Done: -1177.61739235 Eh
Zero-point correction 0.402786 Eh
Thermal correction to Energy 0.429613 Eh
Thermal correction to Enthalpy 0.430557 Eh
Thermal correction to Gibbs Free Energy 0.341538 Eh
Sum of electronic and zero-point Energies -1177.214606 Eh
Sum of electronic and thermal Energies -1177.187779 Eh
Sum of electronic and thermal Enthalpies -1177.186835 Eh
Sum of electronic and thermal Free Energies -1177.275854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0118 -0.9519 2.4994 2.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2833 -137.5623 -158.7511 15.1169 -16.0832 5.9732

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