GENERAL INFO
| Title: | TS1(A4A5) |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1663 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| 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 |
| Atomic radii | SMD-Coulomb. |
| Solvent | Generic |
| Eps= 7.790000 | |
| Eps(inf)= 1.408500 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4810.84529349 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4810.8452935 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2361 | -0.7215 | 1.1009 | 1.3373 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -419.4137 | -404.3391 | -435.2518 | 10.4282 | -28.7656 | 1.2117 |
Report data
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