GENERAL INFO

Title: Sarachine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195337
Program: Gaussian 09 IA32W-G09RevA.02
Author: Semenov, Valentin
Formula: C27H46N2
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 C1 NOp 1

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: -1166.07214254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3622 1.0908 -1.0560 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5159 -185.5692 -181.4830 -5.5221 -14.0711 1.0554

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