GENERAL INFO

Title: gas_sp2_ts_pdpph32_s_cis2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21277
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C42H35BrP2Pd
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: -5003.59708064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7555 -7.5613 2.5519 10.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5320 -304.4828 -276.1776 -21.6777 11.3907 11.0636

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