GENERAL INFO

Title: /nonenzymatic_rearrangement P_water
Browse item: https://iochem.udg.edu:8443/browse/handle/100/452
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
11.6930 -0.2958 0.7575 11.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9106 -123.1038 -100.3634 106.1645 61.8116 7.8780

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3170 3.4569 -3.7313 12.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9448 -28.8972 -167.0830 83.3342 67.1438 -14.7489

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