WebMO Job Summary
131003: C14H11O3N endo product (MP2), Import - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
MP2
Stoichiometry
C
14
H
11
NO
3
Symmetry
C1
Basis
6-311+G(2d,p)
RHF Energy
-815.802564914 Hartree
MP2 Energy
-818.63425115323 Hartree
ZPE
0.223935 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-818.397213 Hartree
Enthalpy
-818.396269 Hartree
Free Energy
-818.451035 Hartree
C
v
53.450 cal/mol-K
Entropy
115.266 cal/mol-K
Dipole Moment
0.4294 Debye
Server
(0)
CPU time
1456070.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-815.806846378
1
-815.802759775
2
-815.801971686
3
-815.802204628
4
-815.802511976
5
-815.802606050
6
-815.802564914
7
-815.802564914
8
-815.802564914
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.04410
0.03482742718
b
0.30953
0.01032480944
c
0.28314
0.00944453379
Partial Charges
Atom
Symbol
Charge
1
C
0.117184
2
C
0.280876
3
O
-0.508161
4
N
0.101657
5
C
0.324510
6
O
-0.511874
7
C
-0.091025
8
H
0.127404
9
C
0.068757
10
H
0.135201
11
O
-0.367958
12
C
-0.046626
13
H
0.135499
14
C
-0.129061
15
H
0.133111
16
C
-0.093071
17
H
0.136641
18
C
-0.135025
19
C
0.456754
20
C
-0.372406
21
C
-0.067859
22
C
-0.205306
23
C
-0.170371
24
H
0.118110
25
H
0.104921
26
H
0.104540
27
H
0.103725
28
H
0.123678
29
H
0.126176
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
42.9927
0.4582
2
A
44.3571
0.2325
3
A
77.9406
0.3022
4
A
88.5834
1.5484
5
A
139.3395
6.5309
6
A
170.3771
2.8797
7
A
219.7060
4.5276
8
A
271.6133
1.4526
9
A
273.0572
6.6689
10
A
365.1838
1.9425
11
A
401.5948
2.4532
12
A
407.5275
0.0913
13
A
424.0506
1.1805
14
A
476.9914
9.0358
15
A
519.4807
7.4630
16
A
577.7779
2.7327
17
A
579.0130
8.2288
18
A
614.6746
10.8466
19
A
619.9959
2.7129
20
A
630.5415
26.6232
21
A
667.1511
7.3908
22
A
685.3201
23.2327
23
A
719.0359
37.6625
24
A
733.5768
34.5355
25
A
753.6117
15.1951
26
A
775.2073
7.2835
27
A
785.0397
4.3296
28
A
807.5408
2.3226
29
A
817.5098
0.6189
30
A
862.3733
2.8940
31
A
870.2166
73.3236
32
A
883.1793
0.9182
33
A
895.0831
15.6370
34
A
914.3727
0.7743
35
A
927.1537
0.0482
36
A
935.2349
48.7430
37
A
939.4307
0.1257
38
A
969.7474
8.3361
39
A
989.8658
6.3523
40
A
994.3859
0.6688
41
A
1016.8496
2.7152
42
A
1038.3449
11.2278
43
A
1039.7741
17.0882
44
A
1043.4742
9.1297
45
A
1070.3974
13.2100
46
A
1096.9187
6.5279
47
A
1101.8233
4.9782
48
A
1149.4986
14.0337
49
A
1182.9485
0.7632
50
A
1194.4230
4.7123
51
A
1202.2544
134.2728
52
A
1208.4667
105.1070
53
A
1217.2753
30.1747
54
A
1240.3278
2.8918
55
A
1256.4774
0.2307
56
A
1271.6602
1.3636
57
A
1308.6090
13.5498
58
A
1311.5922
4.6524
59
A
1339.2404
4.9183
60
A
1346.0453
1.2207
61
A
1348.5528
15.4171
62
A
1404.8711
249.3717
63
A
1456.2130
0.5961
64
A
1480.0293
4.1317
65
A
1525.3014
75.0222
66
A
1584.3956
0.6525
67
A
1623.4703
2.3116
68
A
1631.4540
19.2776
69
A
1737.7116
531.9056
70
A
1795.9675
7.3118
71
A
3136.7766
1.2890
72
A
3146.5901
1.8151
73
A
3185.9281
12.9058
74
A
3189.1538
3.6986
75
A
3192.6232
0.0883
76
A
3202.6630
5.5855
77
A
3212.7041
12.2488
78
A
3222.2539
2.6049
79
A
3224.2368
0.9730
80
A
3233.3677
0.0672
81
A
3255.6655
0.1753
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.)