GENERAL INFO

Title: /noDisp/metal_frag sin-PdPH3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/14957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 P 1 Pd 1
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -471.082526440 Eh

Energy Value Units
HF -471.0825264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.4295 0.0000 0.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6024 -29.6747 -35.6028 0.0006 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License