WebMO Job Summary

41921: C7H8O, Coordinate Scan - Gaussian

Calculated Quantities

Quantity Value
Route #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry C7H8O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -346.771285902 Hartree
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 5.0364600 0.16799822229
b 1.5597786 0.05202861374
c 1.2000669 0.04002992297
Dipole Moment
1.3093 Debye
Partial Charges
Atom Symbol Charge
1 C -0.214111
2 O -0.506632
3 C 0.374086
4 C -0.171594
5 C -0.132942
6 C -0.133726
7 C -0.136718
8 C -0.196015
9 H 0.129151
10 H 0.128097
11 H 0.124408
12 H 0.129154
13 H 0.136162
14 H 0.151002
15 H 0.151002
16 H 0.168672
Coordinate Scan
Coordinate Energy  
-179.99997 -346.77129  
-170.0000 -346.7710  
-160.00002 -346.77043  
-150.00004 -346.76947  
-140.0000 -346.7683  
-130.00005 -346.76744  
-120.0000 -346.7669  
-110.00001 -346.76668  
-100.00001 -346.76654  
-89.9999 -346.7665  
-80.00004 -346.76657  
-70.00005 -346.7667  
-59.99995 -346.76703  
-49.99995 -346.76764  
-39.99993 -346.7686  
-30.00005 -346.76965  
-20.00006 -346.7705  
-9.99995 -346.77111  
0.00001 -346.77130  
9.99997 -346.7711  
19.99992 -346.77052  
29.99995 -346.7696  
39.99994 -346.76858  
49.99996 -346.76763  
59.99997 -346.7670  
70.00001 -346.76674  
80.00003 -346.7665  
90.00003 -346.76650  
99.99998 -346.76655  
110.00002 -346.7666  
120.00001 -346.76695  
130.00002 -346.7674  
140.00005 -346.76838  
150.00004 -346.76947  
160.00003 -346.7704  
170.00003 -346.77108  
180.00000 -346.7713  
Animation speed  
Loop  
Quote THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11
Server chem344 (181928)
CPU time 8609.2 sec