GENERAL INFO

Title: /nonenzymatic_rearrangement BI_ab_ascorbic_a+ascorbate
Browse item: https://iochem.udg.edu:8443/browse/handle/100/451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Wojdyła, Zuzanna
Formula:
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3128 -28.6628 -38.0214 47.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.4140 -473.3078 -618.1668 105.4466 62.1686 -343.3132

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3497 -31.0095 -38.1809 49.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.1750 -525.5747 -628.0238 125.4687 71.5958 -362.9922

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