WebMO Job Summary
225174: C3H7ON dimethyl formamide Cs, 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
3
H
7
NO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-248.595277317 Hartree
Dipole Moment
4.1846 Debye
Server
class (226178)
CPU time
15053 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.9175110
0.29745614881
b
4.1918533
0.13982517532
c
2.9574247
0.09864906942
Partial Charges
Atom
Symbol
Charge
1
C
-0.306806
2
N
0.028156
3
C
0.243817
4
O
-0.493770
5
H
0.114738
6
H
0.167706
7
H
0.114675
8
H
0.066479
9
C
-0.294725
10
H
0.122960
11
H
0.122951
12
H
0.113818
Coordinate Scan
Coordinate
Energy (au)
0.000000
-248.595278
5.999955
-248.595112
11.999900
-248.594605
17.999888
-248.593744
23.999882
-248.592515
29.999862
-248.590917
35.999839
-248.588964
41.999926
-248.586685
47.999917
-248.584128
53.999922
-248.581356
59.999921
-248.578448
65.999920
-248.575494
71.999923
-248.572594
77.999931
-248.569847
83.999936
-248.567349
89.999871
-248.565178
95.999881
-248.563392
101.999884
-248.562017
107.999916
-248.561055
113.999917
-248.560499
120.000006
-248.560365
125.999953
-248.560745
131.999888
-248.587031
138.000058
-248.589049
144.000136
-248.590778
150.000107
-248.592212
156.000100
-248.593354
162.000105
-248.594216
168.000115
-248.594813
174.000053
-248.595163
-179.999900
-248.595277
-174.000049
-248.595163
-168.000178
-248.594814
-162.000095
-248.594217
-156.000113
-248.593355
-150.000117
-248.592213
-144.000118
-248.590779
-138.000161
-248.589051
-132.000138
-248.587033
-126.000155
-248.584742
-120.000124
-248.582208
-114.000061
-248.579471
-108.000072
-248.576584
-102.000069
-248.573615
-96.000079
-248.570645
-90.000126
-248.567772
-84.000063
-248.565113
-78.000131
-248.562809
-72.000045
-248.561025
-65.999998
-248.559959
-59.999951
-248.559866
-53.999920
-248.581357
-47.999930
-248.584129
-41.999870
-248.586685
-35.999850
-248.588964
-29.999850
-248.590917
-23.999873
-248.592516
-17.999820
-248.593745
-11.999895
-248.594606
-5.999841
-248.595111
0.000123
-248.595277
Animation speed
Loop
None
Loop
Cycle
Quote
... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS