GENERAL INFO

Title: 000195076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -1147.85641917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0440 -1.4116 2.2736 4.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2403 -142.0224 -135.7621 -8.5147 2.5671 7.1201

JOB |

Energies

Energy Value Units
SCF Done: -1147.85646625 Eh
Zero-point correction 0.424769 Eh
Thermal correction to Energy 0.453204 Eh
Thermal correction to Enthalpy 0.454149 Eh
Thermal correction to Gibbs Free Energy 0.364877 Eh
Sum of electronic and zero-point Energies -1147.431697 Eh
Sum of electronic and thermal Energies -1147.403262 Eh
Sum of electronic and thermal Enthalpies -1147.402318 Eh
Sum of electronic and thermal Free Energies -1147.491589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4076 -0.5306 -1.9525 4.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6342 -131.9757 -142.8787 5.5103 -8.5200 3.3081

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