GENERAL INFO

Title: /water/complexes aq-hek
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/14607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: He 1 K 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C*V NOp 4

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -31.1834729169 Eh

Energy Value Units
HF -31.1834729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.4133 1.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.2484 -9.2484 -8.6784 0.0000 0.0000 0.0000

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