GENERAL INFO

Title: /noDisp/complexes sin-hecunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 Cu 1 He 1 N 3
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: -369.367084036 Eh

Energy Value Units
HF -369.367084 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 1.7960 -0.1506 1.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
1.9249 -9.4713 -25.5678 0.0142 -0.0039 1.3840

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