GENERAL INFO

Title: /101 101_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476211
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H8BCl2N2
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: -1250.08905254 Eh

Energy Value Units
HF -1250.0890525 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2230 0.0001 -0.0000 2.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5532 -62.6961 -74.9752 -0.0015 0.0001 0.0002

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