GENERAL INFO

Title: /SET 3-tropone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kiriakidi, Sofia
Formula: C13H10O
Calculation type: Single point Structure
Method(s): UM06

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -575.793270998 Eh

Energy Value Units
HF -575.793271 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5622 -3.5005 0.9347 4.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1059 -94.7356 -88.6187 0.3405 -0.1380 5.3492

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