GENERAL INFO

Title: /57 57_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475189
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H38BN2
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: -1186.17750472 Eh

Energy Value Units
HF -1186.1775047 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 3.3040 3.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7477 -177.4075 -191.0529 0.0062 0.0001 0.0005

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