WebMO Job Summary
556246: C10H12O4 D-A product, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
10
H
12
O
4
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-689.175834224 Hartree
ZPE
0.211718 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-688.952021 Hartree
Enthalpy
-688.951077 Hartree
Free Energy
-689.002563 Hartree
C
v
47.349 cal/mol-K
Entropy
108.361 cal/mol-K
Dipole Moment
4.5844 Debye
Server
batch (569309)
CPU time
10441.1 sec
Geometry Sequence Energies
Step
Energy
0
-689.150227047
1
-689.163725127
2
-689.165058895
3
-689.173034224
4
-689.174056015
5
-689.175298758
6
-689.175430238
7
-689.175723560
8
-689.175818125
9
-689.175828113
10
-689.175831615
11
-689.175833091
12
-689.175833885
13
-689.175834182
14
-689.175834224
15
-689.175834224
16
-689.175834224
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.14625
0.03823478441
b
0.62214
0.02075235662
c
0.45872
0.01530125217
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
30.0224
0.3596
2
A
90.5708
0.6684
3
A
132.6182
3.2149
4
A
150.5362
1.3185
5
A
186.2765
3.4261
6
A
211.6793
5.3163
7
A
231.6198
3.1008
8
A
249.4942
0.4048
9
A
268.9665
0.7736
10
A
320.8277
0.9443
11
A
354.8659
0.4853
12
A
387.4748
0.5180
13
A
400.6451
10.3389
14
A
459.0635
5.8395
15
A
533.8263
3.6579
16
A
553.7190
4.6016
17
A
605.5529
188.6341
18
A
623.6156
8.9898
19
A
647.9353
44.7926
20
A
651.4017
10.4239
21
A
664.6176
23.9328
22
A
730.4450
9.2029
23
A
770.2275
13.1520
24
A
790.8211
4.1534
25
A
808.1174
12.1728
26
A
876.5171
5.9071
27
A
914.4629
1.8928
28
A
918.3694
0.9273
29
A
958.5355
116.6009
30
A
971.4457
21.2295
31
A
986.2176
0.6441
32
A
1027.1464
50.3084
33
A
1048.5590
48.9356
34
A
1061.2186
6.0033
35
A
1091.0823
74.6722
36
A
1103.6026
39.7379
37
A
1126.0243
48.5294
38
A
1147.5973
43.0392
39
A
1175.4284
50.2156
40
A
1223.6087
0.5000
41
A
1231.5559
61.1093
42
A
1245.4237
5.2763
43
A
1249.1187
95.0708
44
A
1285.0081
43.8971
45
A
1291.1166
34.5008
46
A
1305.6504
16.4840
47
A
1319.6081
7.6695
48
A
1354.2358
4.4049
49
A
1367.1172
1.9746
50
A
1380.5203
14.3726
51
A
1410.9499
0.9062
52
A
1441.3301
3.3072
53
A
1451.0517
2.2425
54
A
1470.6212
78.8455
55
A
1522.8736
5.8566
56
A
1529.4184
1.5750
57
A
1530.7273
5.1869
58
A
1704.9586
0.9252
59
A
1847.6604
505.9699
60
A
1928.8136
113.1895
61
A
2975.2224
18.6588
62
A
2988.2636
85.7492
63
A
2990.7239
11.3164
64
A
3050.7070
11.7240
65
A
3061.5026
22.5988
66
A
3082.3617
10.5292
67
A
3088.3159
40.9846
68
A
3125.2941
21.4784
69
A
3147.3238
14.6101
70
A
3179.7728
8.6685
71
A
3216.4227
6.4982
72
A
3674.9405
152.4759
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD