GENERAL INFO

Title: 000193599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 2 O 11
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: -1445.02026572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2756 -0.8575 -2.6723 3.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1448 -179.5931 -154.1078 25.3332 17.1253 1.9564

JOB |

Energies

Energy Value Units
SCF Done: -1445.02016663 Eh
Zero-point correction 0.395903 Eh
Thermal correction to Energy 0.423663 Eh
Thermal correction to Enthalpy 0.424607 Eh
Thermal correction to Gibbs Free Energy 0.336979 Eh
Sum of electronic and zero-point Energies -1444.624263 Eh
Sum of electronic and thermal Energies -1444.596504 Eh
Sum of electronic and thermal Enthalpies -1444.595560 Eh
Sum of electronic and thermal Free Energies -1444.683188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2709 -0.9531 2.6421 3.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2856 -175.1737 -155.5022 -29.5105 14.5766 -4.0743

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