GENERAL INFO

Title: /models_type0/species_1_and_2b sextet_tzvp
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mariusz, Radon
Formula: C20H17FeN5O
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 6

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2385.54803182 Eh

Spin

S^2

S**2 before annihilation = 8.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7859 1.1731 0.0000 1.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9711 -147.4056 -114.5087 -3.1565 0.0000 0.0000

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