GENERAL INFO

Title: /75 75_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475626
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H26BN2
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: -797.838283250 Eh

Energy Value Units
HF -797.8382833 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7785 2.7686 -1.1709 4.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0690 -118.9874 -123.5479 4.6784 2.4713 -0.7102

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