WebMO Job Summary

484746: C10H15O8N2P, Geometry Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT Geom=Connectivity
Stoichiometry C10H15N2O8P
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1442.84079676 Hartree
Dipole Moment 7.0200 Debye
Server batch (497625)
CPU time 23826.2 sec

Geometry Sequence Energies

Step Energy  
0 -1442.81959389  
1 -1442.83262702  
2 -1442.83582989  
3 -1442.83706205  
4 -1442.83806469  
5 -1442.83856059  
6 -1442.83908442  
7 -1442.83943035  
8 -1442.83950236  
9 -1442.83956281  
10 -1442.83970085  
11 -1442.83977330  
12 -1442.83983208  
13 -1442.83989892  
14 -1442.83997353  
15 -1442.84007349  
16 -1442.84029855  
17 -1442.83991545  
18 -1442.84051223  
19 -1442.84033444  
20 -1442.84054339  
21 -1442.84060374  
22 -1442.84024679  
23 -1442.84016383  
24 -1442.84058542  
25 -1442.84060770  
26 -1442.83884444  
27 -1442.84070312  
28 -1442.84073323  
29 -1442.84078396  
30 -1442.84078782  
31 -1442.84079213  
32 -1442.84079428  
33 -1442.84079614  
34 -1442.84079660  
35 -1442.84079666  
36 -1442.84079673  
37 -1442.84079676  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.3565851 0.01189439862
b 0.1990854 0.00664077413
c 0.1352127 0.00451021019

Quote

TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO.