GENERAL INFO

Title: /70 70_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475516
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H10BN2
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: -330.881982377 Eh

Energy Value Units
HF -330.8819824 Eh

Spin

S^2

S**2 before annihilation = 0.7778

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6273 -1.2330 -0.4132 2.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9916 -48.9381 -52.2465 5.6371 -0.6671 -0.9575

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