GENERAL INFO

Title: 000044500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 6
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: -1244.66679284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1373 1.3715 -1.8490 3.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5805 -144.6718 -155.2187 13.2705 5.5439 -0.6128

JOB |

Energies

Energy Value Units
SCF Done: -1244.66677009 Eh
Zero-point correction 0.431721 Eh
Thermal correction to Energy 0.461239 Eh
Thermal correction to Enthalpy 0.462184 Eh
Thermal correction to Gibbs Free Energy 0.368087 Eh
Sum of electronic and zero-point Energies -1244.235049 Eh
Sum of electronic and thermal Energies -1244.205531 Eh
Sum of electronic and thermal Enthalpies -1244.204586 Eh
Sum of electronic and thermal Free Energies -1244.298683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0460 -1.6817 1.7426 3.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7162 -142.9306 -155.1745 -14.4209 -5.9446 0.1534

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