GENERAL INFO

Title: 000193531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115956
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: -1502.93745834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4571 -2.6432 -5.1837 9.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0038 -167.2657 -157.0997 -0.7600 -6.6086 -1.3303

JOB |

Energies

Energy Value Units
SCF Done: -1502.93746455 Eh
Zero-point correction 0.388598 Eh
Thermal correction to Energy 0.416809 Eh
Thermal correction to Enthalpy 0.417753 Eh
Thermal correction to Gibbs Free Energy 0.328805 Eh
Sum of electronic and zero-point Energies -1502.548867 Eh
Sum of electronic and thermal Energies -1502.520656 Eh
Sum of electronic and thermal Enthalpies -1502.519712 Eh
Sum of electronic and thermal Free Energies -1502.608660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3317 3.8316 5.8910 9.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4385 -166.1983 -156.7697 4.3817 7.3593 -0.2358

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