GENERAL INFO

Title: /62 62_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475319
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H11BN
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: -429.203122095 Eh

Energy Value Units
HF -429.2031221 Eh

Spin

S^2

S**2 before annihilation = 0.7867

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7857 -0.0001 -0.0010 0.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4815 -60.2111 -66.8598 -0.0003 -0.2830 -0.0010

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