GENERAL INFO

Title: 000173884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 4 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: -1030.31643060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7055 -1.9412 0.8964 3.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3354 -139.1433 -137.0658 4.8098 -9.4449 -3.8637

JOB |

Energies

Energy Value Units
SCF Done: -1030.31629808 Eh
Zero-point correction 0.389376 Eh
Thermal correction to Energy 0.412608 Eh
Thermal correction to Enthalpy 0.413552 Eh
Thermal correction to Gibbs Free Energy 0.336559 Eh
Sum of electronic and zero-point Energies -1029.926922 Eh
Sum of electronic and thermal Energies -1029.903690 Eh
Sum of electronic and thermal Enthalpies -1029.902746 Eh
Sum of electronic and thermal Free Energies -1029.979739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7318 1.2093 1.7234 3.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2547 -134.8898 -140.4717 -12.0007 -2.6432 2.9807

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