GENERAL INFO

Title: Optimization_H_complex_l95
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4291
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C28H20HgN8S2
Calculation type: Geometry optimization Minimum
Method(s): RBLYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2356.51104972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7802 -1.4183 -2.2604 5.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9744 -194.7908 -292.6585 -11.8866 5.4219 -6.9922

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