GENERAL INFO
| Title: | TS(A6sA7) |
| Browse item: | https://iochem.udg.edu:443/browse/handle/100/1660 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | vila, jordi |
| Formula: | C65H60BeNO14 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Generic |
| Eps= 7.790000 | |
| Eps(inf)= 1.408500 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4810.93081795 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4810.9308179 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.5861 | -6.7220 | 6.7058 | 12.1533 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -421.6906 | -377.9576 | -446.8894 | 1.2151 | 37.0171 | -3.9699 |
Report data
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