GENERAL INFO

Title: /noDisp/complexes sin-ph3cunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 12 Cu 1 N 3 P 1
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -709.652631751 Eh

Energy Value Units
HF -709.6526318 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9363 -0.0009 -0.1906 1.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0716 -12.3243 -35.5536 0.0012 1.3175 -0.0002

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