GENERAL INFO

Title: 000284551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N6O2
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: -1140.89102474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4478 -2.0153 5.0464 7.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7961 -146.1449 -151.6121 -4.5778 -26.7958 1.9842

JOB |

Energies

Energy Value Units
SCF Done: -1140.89101858 Eh
Zero-point correction 0.420814 Eh
Thermal correction to Energy 0.447690 Eh
Thermal correction to Enthalpy 0.448634 Eh
Thermal correction to Gibbs Free Energy 0.361239 Eh
Sum of electronic and zero-point Energies -1140.470204 Eh
Sum of electronic and thermal Energies -1140.443328 Eh
Sum of electronic and thermal Enthalpies -1140.442384 Eh
Sum of electronic and thermal Free Energies -1140.529779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4703 4.7218 2.6444 7.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6909 -149.6238 -148.6681 12.5730 22.9711 -3.4471

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