GENERAL INFO

Title: PPantSCOMefullRR_HF_6-31Gd_enertight_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199221
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: -4302.41455636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-124.7981 41.6526 -172.1381 216.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-2394.4491 -712.7353 -3940.4239 505.0439 -1936.9779 758.0302

Report data Creative Commons License
This HTML file Creative Commons License