GENERAL INFO

Title: /AB-DB Cationic agents - Tetraphenylphosphonium +1 Cationic agents - Tetraphenylphosphonium +1 elec-pot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500170
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C24H20P
Calculation type: Single point Structure
Method(s): #B3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1267.78088591 Eh

Energy Value Units
HF -1267.7808859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0010 0.0010 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5303 -111.0487 -111.0569 0.0528 -0.0870 0.0011

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