WebMO Job Summary

110065: H2O Water C2v coordinate scan 45 º to 175 º, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry H2O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -76.3529452318 Hartree
Dipole Moment 0.1992 Debye
Server batch (112130)
CPU time 2289.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 169044.1347223 5638.70538471985
b 286.1810841 9.54597343806
c 285.6974163 9.52984001686

Partial Charges

Atom Symbol Charge
1 O -0.911641  
2 H 0.455820  
3 H 0.455821  

Coordinate Scan

Coordinate Energy  
45.00000 -76.29493  
46.30000 -76.30048  
47.60000 -76.30585  
48.90000 -76.31104  
50.20000 -76.31605  
51.50000 -76.32090  
52.80000 -76.32558  
54.10000 -76.33011  
55.40000 -76.33450  
56.70000 -76.33873  
58.00000 -76.34283  
59.30000 -76.34678  
60.60000 -76.35060  
61.90000 -76.35429  
63.20000 -76.35784  
64.50000 -76.36126  
65.80000 -76.36455  
67.10000 -76.36772  
68.40000 -76.37076  
69.70000 -76.37367  
71.00000 -76.37646  
72.30000 -76.37912  
73.60000 -76.38167  
74.90000 -76.38409  
76.20000 -76.38639  
77.50000 -76.38857  
78.80000 -76.39063  
80.10000 -76.39258  
81.40000 -76.39441  
82.70000 -76.39613  
84.00000 -76.39773  
85.30000 -76.39921  
86.60000 -76.40059  
87.90000 -76.40186  
89.20000 -76.40301  
90.50000 -76.40406  
91.80000 -76.40500  
93.10000 -76.40584  
94.40000 -76.40658  
95.70000 -76.40721  
97.00000 -76.40774  
98.30000 -76.40817  
99.60000 -76.40851  
100.90000 -76.40875  
102.20000 -76.40890  
103.50000 -76.40895  
104.80000 -76.40892  
106.10000 -76.40880  
107.40000 -76.40859  
108.70000 -76.40830  
110.00000 -76.40792  
111.30000 -76.40747  
112.60000 -76.40694  
113.90000 -76.40634  
115.20000 -76.40566  
116.50000 -76.40491  
117.80000 -76.40410  
119.10000 -76.40322  
120.40000 -76.40228  
121.70000 -76.40128  
123.00000 -76.40023  
124.30000 -76.39912  
125.60000 -76.39796  
126.90000 -76.39675  
128.20000 -76.39550  
129.50000 -76.39421  
130.80000 -76.39288  
132.10000 -76.39152  
133.40000 -76.39013  
134.70000 -76.38871  
136.00000 -76.38727  
137.30000 -76.38581  
138.60000 -76.38433  
139.90000 -76.38285  
141.20000 -76.38135  
142.50000 -76.37986  
143.80000 -76.37836  
145.10000 -76.37687  
146.40000 -76.37539  
147.70000 -76.37392  
149.00000 -76.37247  
150.30000 -76.37105  
151.60000 -76.36964  
152.90000 -76.36827  
154.20000 -76.36693  
155.50000 -76.36563  
156.80000 -76.36437  
158.10000 -76.36316  
159.40000 -76.36200  
160.70000 -76.36088  
162.00000 -76.35983  
163.30000 -76.35883  
164.60000 -76.35789  
165.90000 -76.35702  
167.20000 -76.35622  
168.50000 -76.35549  
169.80000 -76.35483  
171.10000 -76.35424  
172.40000 -76.35373  
173.70000 -76.35330  
175.00000 -76.35295  
Animation speed  
Loop  

Quote

DESK: A WASTEBASKET WITH DRAWERS.