GENERAL INFO
| Title: | /C60ACET/SPE B3B4_56 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/956 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Artigas, Albert |
| Formula: | C 98 H 32 Cl 1 P 2 Rh 1 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5007.44632863 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5007.4463286 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -13.5556 | -0.2500 | 2.6751 | 13.8193 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -576.0022 | -581.9612 | -597.0134 | -6.9598 | -14.0186 | 1.9831 |
Report data
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