GENERAL INFO

Title: /64 64_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475363
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H9BNO2
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: -502.315589205 Eh

Energy Value Units
HF -502.3155892 Eh

Spin

S^2

S**2 before annihilation = 0.7827

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6298 -0.0001 0.0002 2.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1106 -62.8022 -66.2294 -0.0007 -0.0001 0.2124

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