GENERAL INFO

Title: 000194320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 5 O 4
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: -1314.44943440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6368 -4.8765 -3.5869 6.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0689 -140.7015 -178.9412 -14.0747 -0.3539 -4.7937

JOB |

Energies

Energy Value Units
SCF Done: -1314.44945771 Eh
Zero-point correction 0.470100 Eh
Thermal correction to Energy 0.501317 Eh
Thermal correction to Enthalpy 0.502261 Eh
Thermal correction to Gibbs Free Energy 0.399637 Eh
Sum of electronic and zero-point Energies -1313.979358 Eh
Sum of electronic and thermal Energies -1313.948141 Eh
Sum of electronic and thermal Enthalpies -1313.947197 Eh
Sum of electronic and thermal Free Energies -1314.049821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8375 -4.2374 4.2887 6.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7353 -136.2730 -179.2744 13.9701 0.5168 -0.8014

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