GENERAL INFO

Title: 000211499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126196
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: -1140.87001342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5106 3.2233 -0.2481 4.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6423 -143.8557 -151.5999 -4.8823 -2.3693 3.5145

JOB |

Energies

Energy Value Units
SCF Done: -1140.87002167 Eh
Zero-point correction 0.424451 Eh
Thermal correction to Energy 0.449620 Eh
Thermal correction to Enthalpy 0.450564 Eh
Thermal correction to Gibbs Free Energy 0.366254 Eh
Sum of electronic and zero-point Energies -1140.445571 Eh
Sum of electronic and thermal Energies -1140.420402 Eh
Sum of electronic and thermal Enthalpies -1140.419458 Eh
Sum of electronic and thermal Free Energies -1140.503768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4598 -3.2674 0.1699 4.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8850 -144.1451 -151.4493 5.3745 2.5624 3.6092

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