GENERAL INFO

Title: 000205958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N4O2
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: -1031.46003942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0876 -2.0281 1.4811 2.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2693 -120.1449 -135.7524 4.0668 7.3543 -8.7478

JOB |

Energies

Energy Value Units
SCF Done: -1031.46006691 Eh
Zero-point correction 0.411710 Eh
Thermal correction to Energy 0.436334 Eh
Thermal correction to Enthalpy 0.437278 Eh
Thermal correction to Gibbs Free Energy 0.353411 Eh
Sum of electronic and zero-point Energies -1031.048357 Eh
Sum of electronic and thermal Energies -1031.023733 Eh
Sum of electronic and thermal Enthalpies -1031.022789 Eh
Sum of electronic and thermal Free Energies -1031.106656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5280 -2.2102 0.5212 2.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5766 -119.3952 -136.3454 -10.5979 1.9906 2.7767

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