GENERAL INFO

Title: Acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C2H3N
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -132.665080875 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5325 -4.0117 0.7657 4.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2900 123.4056 -37.9994 36.4609 -49.8022 41.0282

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