GENERAL INFO

Title: /noDisp/complexes sin-ocunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 Cu 1 N 3 O 1
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -442.227527004 Eh

Energy Value Units
HF -442.227527 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1752 -0.5112 3.6944 8.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1692 -29.0724 -40.5024 -0.7534 7.6963 0.5468

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