GENERAL INFO

Title: INT5noa_m06sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19952
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: -2679.61123150 Eh

Energy Value Units
HF -2679.6112315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0219 5.2900 4.2652 7.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.3085 -314.8213 -313.4771 -18.3461 19.2347 14.6143

Report data Creative Commons License
This HTML file Creative Commons License