GENERAL INFO

Title: /39 39_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474767
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H9BN
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: -313.650252858 Eh

Energy Value Units
HF -313.6502529 Eh

Spin

S^2

S**2 before annihilation = 0.7918

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6883 -1.1417 0.0013 1.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0730 -47.4842 -51.9318 -3.5691 0.0016 0.0039

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