GENERAL INFO

Title: PPantSCOMefullSS_HF_6-31Gd_enertight_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199223
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: -4302.41092922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-130.4110 34.5898 -169.7734 216.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-2501.4609 -661.6954 -3716.6572 389.9141 -2153.8501 694.7075

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