GENERAL INFO

Title: M4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Borowski, Tomasz
Formula:
Calculation type: Single point Structure
Method(s): ONIOM B3LYP AMBER

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
low model -0.901760299672 Eh
high model -2335.602768168788 Eh
low real -17.760946766091 Eh
Oniom : Extrapolated energy -2352.461954635207 Eh

Spin

S^2

S**2 before annihilation = 6.0203

Dipole moment (Debye)

Dipole moment

X Y Z Total
156.2973 131.6726 182.0149 273.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
4767.7632 3240.6714 6703.6578 4467.8575 5935.8792 5044.7608

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