GENERAL INFO

Title: Water_solv
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1902
Program: Gaussian 09 EM64L-G09RevA.02
Author: Fernández, Víctor
Formula: H 2 O 1
Calculation type: Single point Structure
Method(s): RM062X

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -76.4253004768 Eh

Energy Value Units
HF -76.4253005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3108 1.8557 0.0000 2.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.2529 -1.4333 -7.7394 2.4452 0.0000 0.0000

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