GENERAL INFO

Title: /61 61_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475297
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H42BN2
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: -1302.89978536 Eh

Energy Value Units
HF -1302.8997854 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2726 0.0002 -2.9114 2.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0249 -196.6314 -208.0919 0.0005 0.0047 -0.0010

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