GENERAL INFO

Title: /16 16_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474233
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H9BNO
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: -541.297389014 Eh

Energy Value Units
HF -541.297389 Eh

Spin

S^2

S**2 before annihilation = 0.8103

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3581 0.0000 0.0001 8.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1006 -64.7585 -79.5789 -0.0001 -0.0005 0.3993

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