GENERAL INFO

Title: 000125367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 5
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: -1093.39928726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9143 3.2067 -1.5271 4.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0544 -137.0157 -129.8554 1.1882 3.3061 -8.3710

JOB |

Energies

Energy Value Units
SCF Done: -1093.39942212 Eh
Zero-point correction 0.417622 Eh
Thermal correction to Energy 0.443108 Eh
Thermal correction to Enthalpy 0.444052 Eh
Thermal correction to Gibbs Free Energy 0.361018 Eh
Sum of electronic and zero-point Energies -1092.981800 Eh
Sum of electronic and thermal Energies -1092.956315 Eh
Sum of electronic and thermal Enthalpies -1092.955370 Eh
Sum of electronic and thermal Free Energies -1093.038404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2000 2.1435 2.6154 4.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7468 -142.3043 -124.8654 -2.0423 1.9176 3.0501

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