WebMO Job Summary
127289: C7H13ON 1,2,5-trimethyl-2,3-dihydro-1H-pyrrol-2-ol, Optimize + Vib Freq - 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 FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
7
H
13
NO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-404.657108993 Hartree
ZPE
0.192238 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-404.455022 Hartree
Enthalpy
-404.454078 Hartree
Free Energy
-404.498697 Hartree
C
v
38.191 cal/mol-K
Entropy
93.909 cal/mol-K
Dipole Moment
1.6067 Debye
Server
class (128086)
CPU time
9232.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-404.641035988
1
-404.650804497
2
-404.653768250
3
-404.655034850
4
-404.656301676
5
-404.656819760
6
-404.657018588
7
-404.657065329
8
-404.657106226
9
-404.657108652
10
-404.657108925
11
-404.657108993
12
-404.657108993
13
-404.657108993
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.43372
0.08118016098
b
1.49185
0.04976275954
c
1.15923
0.03866775061
Partial Charges
Atom
Symbol
Charge
1
C
-0.537143
2
C
0.390962
3
N
-0.206052
4
C
0.585122
5
C
-0.510065
6
C
-0.240170
7
H
0.074841
8
H
0.103826
9
H
0.107194
10
C
-0.444903
11
H
0.134179
12
H
0.131295
13
H
0.137349
14
O
-0.445905
15
H
0.256866
16
C
-0.318997
17
H
0.124204
18
H
0.119177
19
H
0.146004
20
H
0.130424
21
H
0.137228
22
H
0.124564
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
72.2393
0.5804
2
A
187.3540
1.1215
3
A
192.1232
5.1699
4
A
224.8288
1.5432
5
A
236.0459
0.5405
6
A
272.0533
5.2597
7
A
295.6995
6.6417
8
A
303.8862
0.7539
9
A
329.9221
15.6536
10
A
365.9317
1.7155
11
A
375.9327
54.3928
12
A
484.0613
12.0408
13
A
521.5932
3.8920
14
A
561.1226
9.0077
15
A
587.6610
14.3731
16
A
666.8331
3.6519
17
A
692.4001
23.2399
18
A
716.8322
16.2142
19
A
870.1864
21.6513
20
A
907.9497
14.6685
21
A
934.0415
9.9134
22
A
955.7347
61.5539
23
A
989.9714
17.0336
24
A
1031.1047
4.0068
25
A
1056.5853
12.1264
26
A
1068.5685
10.4147
27
A
1125.2167
0.9919
28
A
1137.6049
29.9345
29
A
1147.1838
22.2914
30
A
1178.6444
55.3163
31
A
1218.4509
73.5449
32
A
1234.7741
12.8452
33
A
1263.5637
12.2375
34
A
1317.0531
21.7899
35
A
1369.0272
27.3175
36
A
1381.5087
115.4841
37
A
1414.9459
31.5756
38
A
1420.9293
32.2125
39
A
1458.6598
6.1942
40
A
1479.6276
9.2919
41
A
1482.9832
1.5214
42
A
1490.4348
10.5712
43
A
1493.3132
1.5399
44
A
1499.8303
6.6913
45
A
1504.6089
10.6170
46
A
1517.2367
10.1563
47
A
1689.5513
53.6377
48
A
2962.4684
88.3793
49
A
2983.3305
48.1090
50
A
3019.7550
27.0479
51
A
3041.3203
10.5732
52
A
3053.5708
30.2266
53
A
3062.9080
12.8509
54
A
3074.1277
27.0787
55
A
3108.3901
16.4879
56
A
3110.5787
14.5484
57
A
3113.8631
14.7695
58
A
3116.8463
17.0102
59
A
3216.6664
6.5971
60
A
3792.9198
17.3920
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974