GENERAL INFO

Title: INT2noa_m06sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19962
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C45H47N3O6S
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: -2756.04321765 Eh

Energy Value Units
HF -2756.0432177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9855 4.3718 8.0918 9.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7137 -339.6238 -336.5550 14.0001 0.7469 25.1269

Report data Creative Commons License
This HTML file Creative Commons License