WebMO Job Summary
385376: C3H9ON 2-methylaminoethanol, 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
3
H
9
NO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-249.769377737 Hartree
Dipole Moment
2.1486 Debye
Server
class (386959)
CPU time
12267.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.1734580
0.40606285032
b
2.7092675
0.09037143623
c
2.3303176
0.07773102818
Partial Charges
Atom
Symbol
Charge
1
N
-0.309463
2
C
-0.060236
3
C
-0.113291
4
O
-0.445150
5
H
0.268050
6
C
-0.229637
7
H
0.111299
8
H
0.109380
9
H
0.093941
10
H
0.216293
11
H
0.095981
12
H
0.097845
13
H
0.095403
14
H
0.069583
Coordinate Scan
Coordinate
Energy (au)
0.000052
-249.769376
9.000145
-249.770367
18.000311
-249.772172
27.000276
-249.774572
36.000005
-249.777158
45.000277
-249.779422
54.000192
-249.780972
63.000157
-249.781593
71.999841
-249.781299
80.999786
-249.780289
89.999755
-249.778867
98.999776
-249.777367
107.999787
-249.776109
116.999848
-249.775345
125.999851
-249.775197
134.999783
-249.77563
144.000032
-249.776463
153.000227
-249.777433
162.000169
-249.778269
171.000141
-249.778767
-179.999962
-249.778834
-171.000065
-249.778483
-162.000162
-249.777786
-153.000167
-249.776841
-144.000170
-249.775797
-135.000203
-249.774848
-126.000146
-249.774196
-117.000224
-249.773995
-108.000125
-249.774278
-99.000084
-249.774933
-90.000201
-249.775712
-80.999976
-249.776319
-72.000173
-249.776552
-63.000162
-249.776335
-54.000195
-249.775626
-45.000197
-249.774454
-36.000223
-249.772967
-27.000248
-249.771403
-18.000226
-249.770071
-9.000180
-249.769309
-0.000067
-249.769378
Animation speed
Loop
None
Loop
Cycle
Quote
I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python