GENERAL INFO

Title: /nonenzymatic_rearrangement BI
Browse item: https://iochem.udg.edu:8443/browse/handle/100/456
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
9.8878 1.1699 -7.6910 12.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0516 -92.8427 -215.7098 97.8606 29.1135 -62.5619

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7860 1.2842 -7.7500 12.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5248 -90.1016 -216.3896 96.6577 28.2108 -62.5115

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