GENERAL INFO

Title: 000191689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 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: -1221.48687366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0429 1.0587 0.6492 5.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7885 -142.0294 -148.1755 12.2985 10.3971 3.2054

JOB |

Energies

Energy Value Units
SCF Done: -1221.48679870 Eh
Zero-point correction 0.396328 Eh
Thermal correction to Energy 0.421922 Eh
Thermal correction to Enthalpy 0.422866 Eh
Thermal correction to Gibbs Free Energy 0.340723 Eh
Sum of electronic and zero-point Energies -1221.090471 Eh
Sum of electronic and thermal Energies -1221.064877 Eh
Sum of electronic and thermal Enthalpies -1221.063932 Eh
Sum of electronic and thermal Free Energies -1221.146076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0014 3.8465 -1.7816 5.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7978 -161.0852 -138.2164 1.3420 8.2593 -9.0047

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