Title: | /bis-PEtAm2 bis-PEtAm2_C2_3_PPrelaxedscan_1 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451980 |
Program: | Gaussian 03 AM64L-G03RevD.02 |
Author: | Pye, Cory |
Formula: | C4H12N4P2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UHF |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1045.41308503 | Eh |
Energy | Value | Units |
---|
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0304 | 0.0304 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-71.5474 | -59.4887 | -69.4011 | 5.7062 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1052.14575833 | Eh |
Energy | Value | Units |
---|
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 1.6183 | 1.6183 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-76.5002 | -65.0629 | -73.9330 | 1.3526 | 0.0000 | 0.0000 |