GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-complete/SP I-TS-allene_4_stableSP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499370
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C12H16
Calculation type: Single point Structure
Method(s): uwb97xd - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -466.689543741 Eh

Energy Value Units
HF -466.6895437 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1497 0.4226 -0.2918 0.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0446 -72.8695 -71.3449 2.9022 0.3690 1.9945

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