GENERAL INFO

Title: Vertine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195334
Program: Gaussian 09 IA32W-G09RevA.02
Author: Semenov, Valentin
Formula: C26H29NO5
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 Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -1439.04368316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3700 -0.5134 2.5608 2.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1197 -184.0504 -200.2302 6.1367 8.7859 0.1473

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