GENERAL INFO

Title: 000193662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1 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: -1428.95957536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9279 3.9631 -1.7777 5.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7538 -151.3117 -167.0245 -7.8759 -3.1962 3.3934

JOB |

Energies

Energy Value Units
SCF Done: -1428.95953283 Eh
Zero-point correction 0.406613 Eh
Thermal correction to Energy 0.434515 Eh
Thermal correction to Enthalpy 0.435459 Eh
Thermal correction to Gibbs Free Energy 0.348850 Eh
Sum of electronic and zero-point Energies -1428.552920 Eh
Sum of electronic and thermal Energies -1428.525018 Eh
Sum of electronic and thermal Enthalpies -1428.524074 Eh
Sum of electronic and thermal Free Energies -1428.610683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9632 1.5950 -0.5012 5.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4128 -165.9764 -160.9315 2.6921 -11.4909 -1.0744

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