GENERAL INFO

Title: /water//water complexes aq-cltame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/14785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 Cl 1 Ta 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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: -676.941381625 Eh

Energy Value Units
HF -676.9413816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9379 0.0000 0.0000 0.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9826 -69.1338 -69.1329 0.0000 0.0000 0.0000

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