GENERAL INFO

Title: /59 59_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475232
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: -330.880117167 Eh

Energy Value Units
HF -330.8801172 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -4.3060 -0.0004 4.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8970 -56.3588 -52.7854 0.0000 0.0007 -0.0001

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