GENERAL INFO

Title: INT6_m06sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19928
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C45H45N3O5S
Calculation type: Single point Structure
Method(s): RM062X

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
Atomic radii SMD-Coulomb.
Solvent CycloHexanone
Eps= 15.619000
Eps(inf)= 2.104530

JOB |

Energies

Energy Value Units
SCF Done: -2679.61575772 Eh

Energy Value Units
HF -2679.6157577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9276 -4.9238 1.7364 5.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9563 -323.5457 -330.2051 -15.5938 -17.3149 -39.5393

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