GENERAL INFO

Title: /nonenzymatic_rearrangement TS-1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/454
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
7.5492 3.9573 -7.9609 11.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7205 -25.0216 -218.5455 72.4606 13.2536 -48.3132

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1885 5.6651 -7.6890 11.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7806 17.4525 -215.6002 58.4088 6.0583 -34.8123

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