GENERAL INFO

Title: 000167727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 10
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: -1313.43352724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0856 -0.2723 -2.4098 6.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2105 -119.4935 -135.3301 -8.3621 5.4494 2.2303

JOB |

Energies

Energy Value Units
SCF Done: -1313.43349016 Eh
Zero-point correction 0.348954 Eh
Thermal correction to Energy 0.375730 Eh
Thermal correction to Enthalpy 0.376674 Eh
Thermal correction to Gibbs Free Energy 0.288459 Eh
Sum of electronic and zero-point Energies -1313.084536 Eh
Sum of electronic and thermal Energies -1313.057760 Eh
Sum of electronic and thermal Enthalpies -1313.056816 Eh
Sum of electronic and thermal Free Energies -1313.145031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0850 -0.2486 2.4146 6.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2392 -120.2249 -135.8742 10.3324 6.8418 -0.4445

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