WebMO Job Summary
241371: C5H12 isopentane, Coordinate Scan - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY
Method
B3LYP
Stoichiometry
C
5
H
12
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-197.825460501 Hartree
Dipole Moment
0.1458 Debye
Server
class (242274)
CPU time
41437 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.8481392
0.22842933560
b
3.4906115
0.11643426667
c
2.6627611
0.08882014971
Partial Charges
Atom
Symbol
Charge
1
C
-0.529230
2
C
0.383155
3
C
-0.241255
4
C
-0.408987
5
H
0.114858
6
H
0.111146
7
H
0.111084
8
H
0.113792
9
H
0.110869
10
H
0.113056
11
H
0.094543
12
H
0.095403
13
C
-0.464930
14
H
0.109192
15
H
0.113737
16
H
0.116063
17
H
0.057503
Coordinate Scan
Coordinate
Energy (au)
-0.000063
-197.82546
4.000148
-197.825684
8.000190
-197.826072
12.000138
-197.826599
16.000167
-197.827237
20.000165
-197.827956
24.000161
-197.828721
28.000146
-197.829502
32.000160
-197.83027
36.000096
-197.830997
40.000027
-197.831662
44.000105
-197.832243
47.999880
-197.832726
51.999921
-197.833103
55.999945
-197.833369
59.999911
-197.833524
63.999887
-197.833572
67.999897
-197.833521
71.999835
-197.833377
75.999823
-197.833143
79.999818
-197.832824
83.999822
-197.83243
87.999858
-197.831977
91.999829
-197.83149
95.999839
-197.830997
99.999827
-197.830531
104.000017
-197.830122
108.000182
-197.829796
112.000199
-197.829573
116.000215
-197.829466
120.000187
-197.829481
124.000195
-197.829616
128.000195
-197.829863
132.000201
-197.830204
136.000161
-197.830618
140.000141
-197.831082
144.000157
-197.831562
148.000216
-197.832032
152.000208
-197.832467
156.000201
-197.832847
160.000183
-197.833155
164.000216
-197.833382
168.000140
-197.833524
172.000196
-197.833572
176.000099
-197.83352
-179.999861
-197.833359
-175.999926
-197.833083
-171.999960
-197.832691
-167.999927
-197.832188
-163.999914
-197.831583
-159.999984
-197.83089
-155.999915
-197.830133
-152.000121
-197.829339
-147.999863
-197.828537
-143.999961
-197.82776
-139.999812
-197.827043
-135.999807
-197.82642
-131.999812
-197.825924
-127.999875
-197.825583
-123.999747
-197.825418
-119.999783
-197.82544
-115.999761
-197.825646
-111.999776
-197.826021
-107.999784
-197.826535
-103.999801
-197.827156
-99.999811
-197.827845
-95.999808
-197.828565
-91.999822
-197.829279
-87.999831
-197.829956
-83.999795
-197.830565
-79.999793
-197.831082
-75.999846
-197.831491
-71.999800
-197.831786
-67.999834
-197.831969
-63.999864
-197.832044
-59.999949
-197.832012
-56.000101
-197.831875
-52.000171
-197.831631
-48.000151
-197.831279
-44.000178
-197.830821
-40.000190
-197.830265
-36.000194
-197.82963
-32.000162
-197.82894
-28.000182
-197.828227
-24.000177
-197.827525
-20.000141
-197.82687
-16.000023
-197.826299
-12.000004
-197.825848
-7.999764
-197.825545
-3.999819
-197.825413
0.000190
-197.825461
Animation speed
Loop
None
Loop
Cycle
Quote
EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING