WebMO Job Summary
134261: C6H6O4 dimethyl 2-butynedioate C2h-almost, 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) freq
Method
B3LYP
Stoichiometry
C
6
H
6
O
4
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-533.073896765 Hartree
ZPE
0.115364 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-532.948417 Hartree
Enthalpy
-532.947473 Hartree
Free Energy
-532.995187 Hartree
C
v
33.724 cal/mol-K
Entropy
100.422 cal/mol-K
Dipole Moment
0.0011 Debye
Server
class (135207)
CPU time
207.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-533.073896765
1
-533.073896765
2
-533.073896765
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.61093
0.15380406935
b
0.46374
0.01546870135
c
0.42363
0.01413077576
Partial Charges
Atom
Symbol
Charge
1
C
-0.220434
2
O
-0.430472
3
C
0.453989
4
C
0.110445
5
C
0.110274
6
C
0.454027
7
O
-0.430374
8
C
-0.220429
9
H
0.177325
10
H
0.178284
11
H
0.178284
12
O
-0.447425
13
O
-0.447421
14
H
0.177347
15
H
0.178289
16
H
0.178289
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
-26.65 (-27.7567)
4.3134
2
A'
55.27 (57.5752)
3.5171
3
A"
68.71 (71.5726)
0.9031
4
A"
123.77 (128.9265)
0.0002
5
A"
130.93 (136.3803)
0.0978
6
A"
141.81 (147.7208)
0.0000
7
A'
151.58 (157.8925)
0.0000
8
A"
219.48 (228.6210)
10.2357
9
A'
285.32 (297.2088)
33.6704
10
A'
298.31 (310.7362)
0.0012
11
A'
321.48 (334.8785)
0.0001
12
A"
347.43 (361.9042)
0.0000
13
A'
508.11 (529.2850)
13.4060
14
A'
568.26 (591.9378)
0.0000
15
A'
659.65 (687.1401)
15.5520
16
A"
716.57 (746.4245)
0.0000
17
A"
725.65 (755.8855)
36.2906
18
A'
808.85 (842.5533)
0.0001
19
A'
886.57 (923.5142)
38.7756
20
A'
969.24 (1009.6281)
0.0002
21
A'
1035.83 (1078.9930)
118.0543
22
A"
1135.07 (1182.3595)
1.7087
23
A"
1135.29 (1182.5917)
0.1425
24
A'
1166.39 (1214.9942)
0.0008
25
A'
1174.41 (1223.3446)
22.1151
26
A'
1225.40 (1276.4607)
0.0172
27
A'
1246.45 (1298.3835)
1394.8123
28
A'
1429.54 (1489.1091)
0.0066
29
A'
1431.68 (1491.3288)
39.0449
30
A"
1451.79 (1512.2842)
10.6191
31
A"
1451.82 (1512.3137)
4.0663
32
A'
1460.40 (1521.2527)
1.7669
33
A'
1460.41 (1521.2566)
11.9256
34
A'
1725.16 (1797.0459)
0.1686
35
A'
1732.06 (1804.2304)
510.8441
36
A'
2264.00 (2358.3379)
0.0000
37
A'
2955.85 (3079.0109)
50.0617
38
A'
2956.04 (3079.2048)
2.5850
39
A"
3029.59 (3155.8241)
11.6476
40
A"
3029.71 (3155.9439)
22.9593
41
A'
3064.64 (3192.3379)
21.2175
42
A'
3064.68 (3192.3721)
5.9152
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT.