GENERAL INFO

Title: /nonenzymatic_rearrangement P_ab_ascorbic_a+ascorbate
Browse item: https://iochem.udg.edu:8443/browse/handle/100/450
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
3.2396 -26.8008 -34.2778 43.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.5532 -408.5022 -561.0381 92.7726 59.7042 -282.6359

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 -23.5025 -31.9576 39.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.0144 -307.2309 -531.5792 57.9669 53.7261 -207.3732

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