GENERAL INFO

Title: 000032221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 5 O 1
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: -936.773079200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8097 2.2909 -0.0497 2.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3927 -120.6146 -130.5700 6.9661 -0.1473 -0.2683

JOB |

Energies

Energy Value Units
SCF Done: -936.773079326 Eh
Zero-point correction 0.435781 Eh
Thermal correction to Energy 0.460480 Eh
Thermal correction to Enthalpy 0.461424 Eh
Thermal correction to Gibbs Free Energy 0.377596 Eh
Sum of electronic and zero-point Energies -936.337298 Eh
Sum of electronic and thermal Energies -936.312600 Eh
Sum of electronic and thermal Enthalpies -936.311655 Eh
Sum of electronic and thermal Free Energies -936.395484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8143 2.2898 -0.0017 2.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8791 -120.6638 -130.5769 7.6166 -0.0201 -0.0699

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