GENERAL INFO

Title: /90 90_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475971
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H15BN
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: -355.356864123 Eh

Energy Value Units
HF -355.3568641 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2102 3.2606 2.2457 3.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6068 -57.3425 -60.8285 0.0393 0.1037 -2.7811

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