GENERAL INFO

Title: PPantSCOMefullSR_HF_6-31Gd_enertight_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199225
Program: Gaussian 09 ES64L-G09RevD.01
Author: Van der Kamp, Marc
Formula: C 43 H 63 N 6 O 21 P 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RHF

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -4302.39791516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-116.2744 33.9908 -171.3135 209.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-1898.8051 -683.6029 -3879.2648 297.7929 -1965.2101 715.5184

Report data Creative Commons License
This HTML file Creative Commons License