GENERAL INFO

Title: 000117583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -1225.11900664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7964 -3.2064 -0.1341 3.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2961 -143.7946 -161.7868 -0.6520 -4.2800 -0.1876

JOB |

Energies

Energy Value Units
SCF Done: -1225.11899081 Eh
Zero-point correction 0.467412 Eh
Thermal correction to Energy 0.493776 Eh
Thermal correction to Enthalpy 0.494720 Eh
Thermal correction to Gibbs Free Energy 0.410093 Eh
Sum of electronic and zero-point Energies -1224.651578 Eh
Sum of electronic and thermal Energies -1224.625215 Eh
Sum of electronic and thermal Enthalpies -1224.624271 Eh
Sum of electronic and thermal Free Energies -1224.708898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0481 -1.2804 0.0873 3.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9574 -150.8286 -157.8648 -3.2815 -2.5423 -7.0158

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