GENERAL INFO

Title: Korundamine_A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195340
Program: Gaussian 09 IA32W-G09RevA.02
Author: Semenov, Valentin
Formula: C47H48N2O8
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: -2531.17040365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0405 2.5939 -3.6046 4.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.8436 -276.8921 -321.0697 28.3104 -36.4663 9.5008

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