GENERAL INFO

Title: PPantSCOMefullRS_HF_6-31Gd_enertight_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199219
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: -4302.43845045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-143.8865 51.7659 -140.8986 207.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-2708.8044 -889.9635 -2846.8460 756.1301 -2030.6146 846.5956

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