GENERAL INFO

Title: /100 100_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474102
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H11BO3P
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: -712.863359730 Eh

Energy Value Units
HF -712.8633597 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1075 1.0112 -3.4614 3.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3655 -53.9235 -64.1951 -0.6719 1.1704 2.6469

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