GENERAL INFO

Title: 000193556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 12
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: -1502.92065007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5706 -6.0972 -2.6839 8.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7896 -154.2571 -173.8956 7.0609 5.9801 -11.9297

JOB |

Energies

Energy Value Units
SCF Done: -1502.92071276 Eh
Zero-point correction 0.385372 Eh
Thermal correction to Energy 0.414416 Eh
Thermal correction to Enthalpy 0.415360 Eh
Thermal correction to Gibbs Free Energy 0.323843 Eh
Sum of electronic and zero-point Energies -1502.535341 Eh
Sum of electronic and thermal Energies -1502.506297 Eh
Sum of electronic and thermal Enthalpies -1502.505353 Eh
Sum of electronic and thermal Free Energies -1502.596870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2622 6.9070 -0.1339 8.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4086 -164.2891 -163.5473 8.1894 -4.3192 14.7721

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