GENERAL INFO

Title: Neoquassin_ether
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195341
Program: Gaussian 09 IA32W-G09RevA.02
Author: Semenov, Valentin
Formula: C44H58O11
Calculation type: Geometry optimization Minimum
Method(s): RM062X

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2 NOp 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -2538.93119220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -9.8267 9.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.0970 -385.0765 -312.3466 5.4568 -0.0000 -0.0000

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