GENERAL INFO

Title: 000241565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O3
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: -1035.38563486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2050 0.8485 -1.5484 6.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6046 -128.8440 -135.4913 6.5334 -0.0405 3.7153

JOB |

Energies

Energy Value Units
SCF Done: -1035.38559698 Eh
Zero-point correction 0.415292 Eh
Thermal correction to Energy 0.438153 Eh
Thermal correction to Enthalpy 0.439097 Eh
Thermal correction to Gibbs Free Energy 0.360401 Eh
Sum of electronic and zero-point Energies -1034.970305 Eh
Sum of electronic and thermal Energies -1034.947444 Eh
Sum of electronic and thermal Enthalpies -1034.946500 Eh
Sum of electronic and thermal Free Energies -1035.025195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9393 5.9591 -1.5361 6.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3756 -126.3638 -135.5805 -5.1633 -3.2027 1.9378

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