GENERAL INFO

Title: /92 92_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476019
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H11BN
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: -200.484239266 Eh

Energy Value Units
HF -200.4842393 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -2.9820 4.3602 5.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3727 -37.2434 -41.6253 0.0020 -0.0031 5.0084

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