Title: | /bis-PEtAm2 bis-PEtAm2_C2_3_PPrelaxedscan_5 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451984 |
Program: | Gaussian 03 AM64L-G03RevD.02 |
Author: | Pye, Cory |
Formula: | C4H12N4P2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1061.29962567 | Eh |
Energy | Value | Units |
---|
Energy | Value | Units |
---|---|---|
SCF Done: | -1061.31763542 | Eh |
Energy | Value | Units |
---|
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 1.7487 | 1.7487 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-78.3406 | -63.6826 | -75.8561 | 3.1470 | 0.0000 | 0.0000 |