GENERAL INFO

Title: /8 8_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475712
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H7BN5
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: -721.994122169 Eh

Energy Value Units
HF -721.9941222 Eh

Spin

S^2

S**2 before annihilation = 0.7751

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0987 -0.0000 -0.0000 15.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6213 -105.3235 -97.7097 0.0000 0.0001 0.0013

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