GENERAL INFO

Title: /AsqJ_cluster_models cluster_TS-1b
Browse item: https://iochem.udg.edu:8443/browse/handle/100/467
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 = 6.5202

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5411 -11.1562 0.7367 11.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7671 -1091.0309 -230.6952 -432.8386 -11.5602 -312.7708

JOB |

Energies


Spin

S^2

S**2 before annihilation = 6.5202

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3387 -11.0038 0.5300 11.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6932 -1078.2110 -243.6149 -419.7744 -13.9855 -314.9982

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