WebMO Job Summary
367658: C9H8O3 endo TS, Transition State Optimization & - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE
Stoichiometry
C
9
H
8
O
3
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-573.371213952 Hartree
ZPE
0.151635 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-573.210391 Hartree
Enthalpy
-573.209447 Hartree
Free Energy
-573.254346 Hartree
C
v
36.163 cal/mol-K
Entropy
94.498 cal/mol-K
Dipole Moment
5.9708 Debye
Server
batch (378100)
CPU time
971.5 sec
Geometry Sequence Energies
Step
Energy
0
-573.371213952
1
-573.371213952
2
-573.371213952
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.38553
0.04621630608
b
1.07568
0.03588082259
c
0.79677
0.02657738641
Partial Charges
Atom
Symbol
Charge
1
C
-0.144658
2
C
-0.096413
3
C
-0.096413
4
C
-0.144658
5
C
-0.296254
6
H
0.186995
7
H
0.160744
8
C
-0.232368
9
C
-0.232368
10
C
0.629579
11
O
-0.470812
12
C
0.629579
13
O
-0.454000
14
O
-0.454000
15
H
0.177997
16
H
0.177997
17
H
0.163191
18
H
0.166336
19
H
0.166336
20
H
0.163191
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
-442.3085
0.6454
2
A"
76.2457
0.9822
3
A"
124.2164
0.0451
4
A'
127.9039
4.7867
5
A'
175.2822
1.6689
6
A"
189.2539
1.5741
7
A'
287.4360
1.9361
8
A'
398.4772
5.5725
9
A"
425.9317
0.9997
10
A'
466.3128
2.2225
11
A"
563.2959
1.1125
12
A"
604.4034
10.1556
13
A'
622.3661
1.3367
14
A"
717.2058
20.4006
15
A'
731.4779
19.0891
16
A"
760.4844
2.1112
17
A'
765.8060
7.9806
18
A'
795.8101
15.3627
19
A"
806.5711
1.5318
20
A'
847.9578
41.4560
21
A"
857.4460
5.1417
22
A'
892.3227
3.0238
23
A"
905.4246
148.8297
24
A'
915.8820
5.3442
25
A"
933.4484
0.1671
26
A"
978.4442
0.7212
27
A'
981.3568
0.6995
28
A"
984.4898
4.3141
29
A'
996.1124
13.2006
30
A'
1071.8082
1.8149
31
A"
1080.1398
37.4932
32
A"
1101.0471
1.6169
33
A'
1113.0864
5.8303
34
A'
1126.9671
2.5616
35
A"
1142.7789
0.4020
36
A'
1266.8516
234.8891
37
A"
1298.6918
2.9117
38
A"
1324.0045
1.4824
39
A"
1341.4902
0.0051
40
A'
1391.4046
18.1256
41
A'
1457.3154
3.4011
42
A'
1491.8379
10.1154
43
A'
1506.3695
0.3063
44
A"
1516.1263
14.7832
45
A"
1857.4841
590.2570
46
A'
1917.6501
242.8942
47
A'
3022.4991
10.2740
48
A'
3139.8168
14.8591
49
A"
3225.8797
0.9721
50
A'
3231.3164
1.8876
51
A"
3240.9546
5.2067
52
A"
3248.6102
1.3240
53
A'
3252.4614
1.5607
54
A'
3262.2088
0.2434
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES.