GENERAL INFO

Title: /Anisole-lowest-energypath I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280993
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C31H59BN3O2Si2Na
Calculation type: Single point Structure
Method(s): - 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: -2297.34452918 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8802 -2.0255 -3.7840 11.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5503 -253.8570 -254.9701 0.7771 1.8113 -10.2144

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