GENERAL INFO

Title: Optimization_H_complex_l132
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4290
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C30H24HgN8S2
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: -2435.14781593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8725 -1.7158 -2.3238 7.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.7100 -210.1981 -303.9089 11.7606 3.3841 -16.5021

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