GENERAL INFO

Title: Mo-4-gas-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193865
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C31H58BMoN2O3P2Na
Calculation type: Geometry optimization Minimum
Method(s): UM06

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2487.77743547 Eh

Spin

S^2

S**2 before annihilation = 2.0158

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4066 -0.8064 2.4080 13.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.3208 -266.8863 -278.5854 5.4096 -32.1372 1.8454

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