WebMO Job Summary
367651: C9H8O3 exo 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
-573.369699594 Hartree
ZPE
0.151726 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-573.208769 Hartree
Enthalpy
-573.207825 Hartree
Free Energy
-573.252883 Hartree
C
v
36.134 cal/mol-K
Entropy
94.834 cal/mol-K
Dipole Moment
5.9041 Debye
Server
batch (378093)
CPU time
2157.9 sec
Geometry Sequence Energies
Step
Energy
0
-573.369699437
1
-573.369700048
2
-573.353672267
3
-573.354662453
4
-573.352294197
5
-573.354155165
6
-573.356715177
7
-573.359929536
8
-573.364238790
9
-573.368786091
10
-573.368928850
11
-573.369683371
12
-573.369699594
13
-573.369699594
14
-573.369699594
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.49817
0.04997357205
b
0.96347
0.03213789988
c
0.70483
0.02351059812
Partial Charges
Atom
Symbol
Charge
1
C
-0.144924
2
C
-0.088050
3
C
-0.088050
4
C
-0.144924
5
C
-0.337457
6
H
0.192698
7
H
0.194501
8
C
-0.221477
9
C
-0.221477
10
H
0.175069
11
C
0.617823
12
O
-0.469911
13
C
0.617823
14
O
-0.448310
15
O
-0.448310
16
H
0.175069
17
H
0.171534
18
H
0.148420
19
H
0.148420
20
H
0.171534
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
-438.5662
1.2801
2
A"
77.1099
0.7188
3
A"
106.9643
0.0406
4
A'
136.8307
6.8234
5
A"
174.0574
0.7434
6
A'
192.7335
0.2576
7
A'
260.9011
1.7719
8
A'
405.5524
8.3544
9
A"
431.2189
0.5104
10
A'
488.7087
0.0753
11
A"
555.9365
0.1106
12
A"
605.7170
12.2114
13
A'
621.6334
2.4703
14
A"
714.2092
25.9550
15
A'
731.4285
20.8683
16
A"
767.5947
5.7717
17
A'
771.7678
15.1476
18
A"
801.2617
0.6195
19
A'
806.2224
37.4556
20
A"
845.8463
0.4119
21
A'
861.0185
18.8202
22
A'
887.1889
0.9922
23
A"
897.1773
129.6487
24
A'
918.2486
6.9941
25
A"
952.3386
0.3320
26
A"
974.9110
7.9156
27
A'
981.0446
0.6043
28
A"
988.5131
2.1187
29
A'
991.9738
0.3892
30
A'
1070.5705
9.4723
31
A"
1078.7021
23.0508
32
A"
1096.1423
0.2534
33
A'
1108.5691
5.9044
34
A'
1127.5751
1.8892
35
A"
1135.6209
2.2070
36
A'
1264.1420
290.3999
37
A"
1306.7686
2.4002
38
A"
1325.8498
1.1119
39
A"
1339.0640
1.0200
40
A'
1386.6799
13.1263
41
A'
1456.0645
0.8572
42
A'
1493.7538
10.2864
43
A'
1511.9059
5.5059
44
A"
1516.4115
17.1807
45
A"
1852.8953
597.7915
46
A'
1911.8023
269.5477
47
A'
3025.5939
6.4263
48
A'
3165.4304
2.2801
49
A"
3217.7553
1.4089
50
A'
3229.2497
5.0806
51
A"
3238.9256
5.3809
52
A'
3245.4384
5.0604
53
A"
3266.9998
1.0541
54
A'
3280.0031
0.0148
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891