WebMO Job Summary
273176: C5H13O(+1) TS for water loss and methanide shift, protonated dim, Transition State Optimization - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq
Method
B3LYP
Stoichiometry
C
5
H
13
O(1+)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-273.374425117 Hartree
ZPE
0.170540 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-273.193977 Hartree
Enthalpy
-273.193033 Hartree
Free Energy
-273.237855 Hartree
C
v
34.370 cal/mol-K
Entropy
94.336 cal/mol-K
Dipole Moment
2.8525 Debye
Server
class (274120)
CPU time
2264.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-273.374425117
1
-273.374425117
2
-273.374425117
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.95734
0.13200265365
b
2.09035
0.06972657064
c
2.03396
0.06784560271
Partial Charges
Atom
Symbol
Charge
1
C
-0.164960
2
O
-0.519456
3
H
0.327131
4
H
0.327131
5
C
0.249924
6
C
-0.403644
7
H
0.188021
8
H
0.188021
9
H
0.210743
10
C
-0.377597
11
H
0.169123
12
H
0.164406
13
H
0.149680
14
C
-0.377597
15
H
0.169123
16
H
0.149680
17
H
0.164406
18
H
0.192932
19
H
0.192932
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
-263.0370
272.0553
2
A"
61.0721
0.0917
3
A"
79.2958
21.6173
4
A"
128.5367
5.1833
5
A'
131.2496
7.0727
6
A"
221.9180
0.0341
7
A'
239.9111
7.1135
8
A'
252.2936
0.1010
9
A"
312.4645
1.4665
10
A'
345.2181
203.4591
11
A'
368.5347
10.3848
12
A"
408.0809
3.0932
13
A'
434.5255
6.5474
14
A"
458.8666
27.2090
15
A'
596.2796
5.5369
16
A'
770.1635
21.1272
17
A"
840.9526
0.5106
18
A'
912.4278
20.6091
19
A"
949.9137
1.2727
20
A"
969.8876
0.1038
21
A"
986.8431
0.4740
22
A'
1057.4686
12.2921
23
A"
1070.5869
0.0366
24
A'
1130.2430
5.2641
25
A'
1172.0624
4.1787
26
A"
1295.2531
1.0253
27
A'
1337.3139
0.7365
28
A'
1396.3754
1.2376
29
A"
1420.0162
13.4948
30
A'
1433.7852
8.5332
31
A"
1449.2343
8.8242
32
A'
1472.1466
0.1281
33
A"
1481.0529
0.1978
34
A"
1491.0698
9.4948
35
A'
1500.3217
18.7444
36
A'
1508.3040
22.2489
37
A'
1553.1959
30.0203
38
A'
1642.5264
61.9857
39
A"
3043.2915
4.5566
40
A'
3046.9236
0.1453
41
A'
3053.0643
9.1531
42
A"
3112.5028
4.5432
43
A'
3114.7207
4.4234
44
A"
3118.9258
1.2716
45
A'
3122.3748
7.3477
46
A'
3134.3235
17.5012
47
A'
3157.8131
0.5818
48
A"
3177.2818
0.1057
49
A"
3263.6128
2.1140
50
A'
3769.9519
110.9095
51
A"
3864.2427
133.8962
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950