GENERAL INFO

Title: /135 135_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476928
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: H11BNSi3
Calculation type: Single point Structure
Method(s): UwB97XD - 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: -954.701899731 Eh

Energy Value Units
HF -954.7018997 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7832 0.0006 -1.6544 2.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5685 -55.7212 -65.4442 0.0017 -0.8836 -0.0001

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