GENERAL INFO

Title: 000193003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -1276.50510070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7623 -2.9461 0.3642 6.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7821 -162.4555 -139.8049 -10.8512 3.8940 -3.4716

JOB |

Energies

Energy Value Units
SCF Done: -1276.50521136 Eh
Zero-point correction 0.370526 Eh
Thermal correction to Energy 0.394978 Eh
Thermal correction to Enthalpy 0.395923 Eh
Thermal correction to Gibbs Free Energy 0.317074 Eh
Sum of electronic and zero-point Energies -1276.134685 Eh
Sum of electronic and thermal Energies -1276.110233 Eh
Sum of electronic and thermal Enthalpies -1276.109289 Eh
Sum of electronic and thermal Free Energies -1276.188138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0929 -2.1269 -0.6061 6.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2550 -159.3926 -139.2314 16.7431 5.0264 1.8633

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