GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/Product-SP L-product-SP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499534
Program: Gaussian 16 ES64L-G16RevC.01
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C9H15
Calculation type: Single point Structure
Method(s): uwb97xd

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: -351.962203158 Eh

Energy Value Units
HF -351.9622032 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6770 0.0000 0.0001 0.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3530 -56.8344 -56.8341 0.0000 0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License