GENERAL INFO

Title: /nonenzymatic_rearrangement S_ab_ascorbic_a+ascorbate
Browse item: https://iochem.udg.edu:8443/browse/handle/100/440
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
-5.8528 -30.3052 -24.6446 39.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.8117 -516.0306 -437.2790 -30.3663 10.2845 -190.4356

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2346 -27.8576 -25.9136 38.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.6637 -447.6940 -470.3701 -18.5910 13.2849 -189.0687

Report data Creative Commons License
This HTML file Creative Commons License