GENERAL INFO

Title: /72 72_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475560
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H9BN3
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: -461.337012458 Eh

Energy Value Units
HF -461.3370125 Eh

Spin

S^2

S**2 before annihilation = 0.7791

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4862 0.0001 0.0004 1.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4668 -52.2648 -70.7076 0.0007 0.0011 1.1166

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