WebMO Job Summary
567528: 8. Exo TState (C9H8O3), Transition State Optimization - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry
C
9
H
8
O
3
Symmetry
C1
Basis
CC-pVTZ
RM062X Energy
-573.360482503 Hartree
ZPE
0.153281 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-573.198297 Hartree
Enthalpy
-573.197353 Hartree
Free Energy
-573.241610 Hartree
C
v
35.348 cal/mol-K
Entropy
93.147 cal/mol-K
Dipole Moment
5.6970 Debye
Server
chem344 (2215630)
CPU time
102822.9 sec
Geometry Sequence Energies
Step
Energy
0
-573.358140839
1
-573.339485998
2
-573.334709157
3
-573.327439003
4
-573.332512092
5
-573.338503856
6
-573.352051699
7
-573.352518227
8
-573.355556637
9
-573.358727431
10
-573.359674251
11
-573.360426731
12
-573.360447393
13
-573.360460626
14
-573.360462444
15
-573.360478610
16
-573.360480691
17
-573.360481583
18
-573.360482154
19
-573.360482503
20
-573.360482503
21
-573.360482503
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.51912
0.05067238883
b
1.00170
0.03341311542
c
0.72955
0.02433516857
Partial Charges
Atom
Symbol
Charge
1
C
-0.328629
2
C
-0.112698
3
C
-0.155933
4
C
-0.156083
5
C
-0.112689
6
H
0.196610
7
H
0.153350
8
H
0.153264
9
H
0.196493
10
H
0.186124
11
H
0.188937
12
C
-0.243824
13
C
-0.243743
14
H
0.211128
15
C
0.320625
16
O
-0.298339
17
O
-0.188010
18
C
0.320566
19
O
-0.298276
20
H
0.211127
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-440.0620
3.6034
2
A
87.1699
0.7455
3
A
122.3442
0.0039
4
A
141.5810
6.8995
5
A
207.3450
0.3979
6
A
216.0275
1.7217
7
A
272.2577
1.5364
8
A
422.1654
10.3416
9
A
449.9751
1.0129
10
A
504.7461
0.1892
11
A
570.6586
0.0003
12
A
619.3667
11.7985
13
A
640.5057
1.7982
14
A
726.6462
24.5765
15
A
752.0689
22.7566
16
A
781.2289
11.4434
17
A
797.5342
2.9265
18
A
812.5466
0.0522
19
A
817.5802
50.2678
20
A
860.8066
0.9465
21
A
868.6194
22.6582
22
A
907.9635
1.5905
23
A
923.9317
10.5061
24
A
960.4709
144.8267
25
A
971.3644
1.3410
26
A
985.1706
2.8170
27
A
995.8477
3.6052
28
A
1001.9545
2.1565
29
A
1007.2086
7.6768
30
A
1074.7590
6.0541
31
A
1093.3431
1.3441
32
A
1098.0751
51.4568
33
A
1107.9078
6.4186
34
A
1128.6105
0.6875
35
A
1141.6333
2.8196
36
A
1293.5356
2.5084
37
A
1302.3044
311.1906
38
A
1328.3506
2.3040
39
A
1336.9574
0.5518
40
A
1397.2660
14.8490
41
A
1471.1546
10.5386
42
A
1479.9385
7.0397
43
A
1518.8674
7.9803
44
A
1532.6945
15.0358
45
A
1891.8062
752.4423
46
A
1955.4580
287.2035
47
A
3038.9472
1.4954
48
A
3162.2630
1.2852
49
A
3227.9847
0.2259
50
A
3232.9597
0.0800
51
A
3245.0019
0.6731
52
A
3258.6261
1.3739
53
A
3262.5833
0.0087
54
A
3276.3985
2.1539
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6