GENERAL INFO
| Title: | /noDisp/metal_frag sin-tame4_frompiram2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14946 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 4 H 12 Ta 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -216.340008478 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -216.3400085 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0001 | 0.0000 | -3.9847 | 3.9847 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -43.8216 | -44.0951 | -38.9950 | -0.0161 | 0.0002 | -0.0002 |
Report data
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