WebMO Job Summary
567489: 8. Exo Diels-Alder Product (C9H8O3), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
8
O
3
Symmetry
CS
Basis
CC-pVTZ
RM062X Energy
-573.422618823 Hartree
ZPE
0.157411 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-573.256941 Hartree
Enthalpy
-573.255997 Hartree
Free Energy
-573.298911 Hartree
C
v
33.843 cal/mol-K
Entropy
90.319 cal/mol-K
Dipole Moment
4.8789 Debye
Server
chem344 (2215322)
CPU time
40207.8 sec
Geometry Sequence Energies
Step
Energy
0
-573.409129537
1
-573.419654890
2
-573.421529888
3
-573.422077347
4
-573.422210456
5
-573.422605623
6
-573.422617799
7
-573.422618823
8
-573.422618823
9
-573.422618823
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.60139
0.05341662064
b
1.05246
0.03510628676
c
0.73829
0.02462670358
Partial Charges
Atom
Symbol
Charge
1
C
-0.056800
2
C
-0.189588
3
C
-0.189588
4
C
-0.056800
5
C
-0.187701
6
C
-0.187701
7
C
0.293919
8
O
-0.158919
9
C
0.293919
10
O
-0.282816
11
O
-0.282816
12
H
0.197130
13
H
0.197130
14
C
-0.323140
15
H
0.163390
16
H
0.151011
17
H
0.157899
18
H
0.151786
19
H
0.151786
20
H
0.157899
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
77.5611
0.1001
2
A'
140.3132
5.4962
3
A'
187.4108
3.2051
4
A"
209.1661
1.2127
5
A'
329.4849
6.0245
6
A"
435.4834
1.0997
7
A'
437.3355
9.5971
8
A'
505.9376
1.1181
9
A"
534.6818
0.8995
10
A'
634.8675
0.7082
11
A"
652.2719
17.9038
12
A'
674.0355
22.5556
13
A"
700.7139
1.9172
14
A'
747.4865
23.7697
15
A"
787.7073
14.6788
16
A'
817.7009
0.0547
17
A"
836.9166
0.7055
18
A'
880.2557
21.9688
19
A"
920.0789
11.3414
20
A'
920.5973
2.9173
21
A'
932.9377
3.8693
22
A"
939.1654
4.3236
23
A"
975.8548
13.4856
24
A'
978.8870
1.0509
25
A"
998.8327
157.9686
26
A"
1018.6512
5.6121
27
A'
1028.5127
0.6666
28
A'
1043.9835
8.2406
29
A"
1123.4355
60.5523
30
A'
1123.7635
1.7014
31
A"
1132.7169
139.9387
32
A'
1174.6837
2.9546
33
A"
1187.9552
0.2351
34
A'
1252.0113
8.5450
35
A"
1253.4903
0.0165
36
A"
1280.1799
0.5741
37
A'
1286.1929
206.6308
38
A"
1288.9301
0.1731
39
A'
1315.5663
9.6271
40
A"
1325.4259
8.0048
41
A'
1330.9162
14.1775
42
A"
1362.4373
5.2993
43
A'
1510.0365
6.7835
44
A'
1660.0664
2.3550
45
A"
1904.6171
647.9150
46
A'
1973.1669
161.6952
47
A'
3067.2941
14.4888
48
A'
3140.1354
10.1365
49
A"
3144.3783
1.0730
50
A'
3150.5710
2.5288
51
A"
3156.8184
12.9424
52
A'
3159.6742
0.8646
53
A"
3210.2957
0.7347
54
A'
3234.0267
4.0558
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN