GENERAL INFO

Title: /98 98_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476119
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H32BINO
Calculation type: Single point Structure
Method(s): - Grimme-D2

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: -1042.74384759 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6477 4.4932 2.2780 6.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1024 -140.9620 -144.5132 8.6392 3.0338 -2.0482

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