GENERAL INFO

Title: INT9_m06sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19907
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C52H51N3O7S
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: -3100.34359026 Eh

Energy Value Units
HF -3100.3435903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0908 -4.3315 0.2758 5.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.1372 -402.8938 -333.7666 -29.7114 34.4593 10.0168

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