GENERAL INFO

Title: /122 122_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476662
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BO3P
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: -943.933334296 Eh

Energy Value Units
HF -943.9333343 Eh

Spin

S^2

S**2 before annihilation = 0.7691

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8571 0.8270 2.2964 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7805 -87.8047 -90.7643 -1.2533 0.3606 -1.7819

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