GENERAL INFO

Title: gas_sp2_add_pdph32_c_cis_B3LYP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21300
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H11BrP2Pd
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3617.34987089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4972 1.6692 0.3018 1.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1336 -100.3687 -97.0943 -5.1043 -1.0720 -1.2268

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