WebMO Job Summary
236387: C4H10 butane C2h, Coordinate Scan - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY
Method
B3LYP
Stoichiometry
C
4
H
10
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-158.500004254 Hartree
Dipole Moment
0.0888 Debye
Server
class (237337)
CPU time
12046.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.0420324
0.40167896419
b
5.1996915
0.17344303905
c
3.9858573
0.13295388839
Partial Charges
Atom
Symbol
Charge
1
C
-0.427060
2
C
-0.096087
3
C
-0.095920
4
C
-0.427169
5
H
0.113958
6
H
0.111464
7
H
0.111461
8
H
0.113952
9
H
0.111458
10
H
0.111454
11
H
0.093120
12
H
0.093124
13
H
0.093124
14
H
0.093120
Coordinate Scan
Coordinate
Energy (au)
0.000000
-158.500004
3.599920
-158.500075
7.199862
-158.500282
10.799819
-158.500615
14.400116
-158.501057
17.999883
-158.501588
21.600180
-158.502186
25.199974
-158.502829
28.800094
-158.503495
32.400011
-158.504162
35.999988
-158.50481
39.599902
-158.505421
43.199864
-158.505978
46.799809
-158.506467
50.399756
-158.506879
53.999871
-158.507207
57.599843
-158.507446
61.199851
-158.507597
64.799863
-158.507661
68.399814
-158.507643
71.999903
-158.507546
75.599859
-158.507376
79.199836
-158.507139
82.799822
-158.506841
86.399854
-158.506492
89.999835
-158.506108
93.599857
-158.505704
97.199854
-158.5053
100.799851
-158.504917
104.399848
-158.504573
107.999881
-158.504286
111.599847
-158.504069
115.199873
-158.503933
118.799848
-158.503885
122.399841
-158.50393
125.999955
-158.504065
129.600097
-158.504287
133.200080
-158.504585
136.800152
-158.50495
140.400166
-158.505368
144.000154
-158.505821
147.600215
-158.506294
151.200183
-158.506771
154.800246
-158.507235
158.400203
-158.507672
162.000106
-158.508065
165.600103
-158.508404
169.199967
-158.508678
172.800012
-158.50888
176.399900
-158.509003
-179.999902
-158.509044
-176.400101
-158.509003
-172.800174
-158.50888
-169.200150
-158.508678
-165.600172
-158.508404
-162.000152
-158.508065
-158.400172
-158.507672
-154.800184
-158.507235
-151.200141
-158.506771
-147.600148
-158.506294
-144.000148
-158.505821
-140.400167
-158.505368
-136.800176
-158.504951
-133.200157
-158.504586
-129.600153
-158.504287
-126.000128
-158.504065
-122.400118
-158.50393
-118.800131
-158.503885
-115.200147
-158.503933
-111.600151
-158.504069
-108.000043
-158.504286
-104.400053
-158.504573
-100.799839
-158.504917
-97.199964
-158.5053
-93.599835
-158.505704
-89.999870
-158.506108
-86.399795
-158.506492
-82.799837
-158.506841
-79.199862
-158.507139
-75.599879
-158.507376
-71.999857
-158.507546
-68.399832
-158.507643
-64.799881
-158.507661
-61.199913
-158.507596
-57.599964
-158.507446
-54.000010
-158.507206
-50.400075
-158.506879
-46.800100
-158.506467
-43.200140
-158.505978
-39.600153
-158.505421
-36.000176
-158.50481
-32.400113
-158.504162
-28.800150
-158.503495
-25.200156
-158.502829
-21.600174
-158.502186
-18.000187
-158.501588
-14.400198
-158.501057
-10.800162
-158.500615
-7.200188
-158.500282
-3.600173
-158.500075
-0.000096
-158.500004
Animation speed
Loop
None
Loop
Cycle
Quote
A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR.