GENERAL INFO

Title: /95 95_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476068
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H15BNO
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: -430.567843757 Eh

Energy Value Units
HF -430.5678438 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9386 3.8573 -0.6310 7.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3724 -67.3631 -61.0226 6.0099 -0.4593 0.3322

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