GENERAL INFO

Title: /102 102_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476231
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H12BN2
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: -484.534387141 Eh

Energy Value Units
HF -484.5343871 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6526 0.0000 -0.0001 2.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0741 -59.1584 -76.4798 0.0003 0.0011 0.0032

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