WebMO Job Summary
488678: C9H10O2 JCE EAS ortho intermediate 1, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
10
ClO
2
(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-959.296534538 Hartree
ZPE
0.171450 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-959.112599 Hartree
Enthalpy
-959.111655 Hartree
Free Energy
-959.165151 Hartree
C
v
44.416 cal/mol-K
Entropy
112.592 cal/mol-K
Dipole Moment
4.8234 Debye
Server
chem344 (2054667)
CPU time
3452.4 sec
Geometry Sequence Energies
Step
Energy
0
-958.973054773
1
-959.149100437
2
-959.267036139
3
-959.282729374
4
-959.290627154
5
-959.294306982
6
-959.295149576
7
-959.296197006
8
-959.296393651
9
-959.296456190
10
-959.296477627
11
-959.296501595
12
-959.296517000
13
-959.296527063
14
-959.296530465
15
-959.296532218
16
-959.296533364
17
-959.296534396
18
-959.296534538
19
-959.296534538
20
-959.296534538
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.42143
0.04741380118
b
0.51270
0.01710183116
c
0.41198
0.01374217359
Partial Charges
Atom
Symbol
Charge
1
C
-0.550374
2
C
0.441961
3
C
0.137662
4
C
-0.134246
5
C
-0.100793
6
C
0.441248
7
C
-0.098058
8
C
-0.396263
9
H
0.312341
10
Cl
0.088024
11
H
0.239776
12
O
-0.478274
13
C
-0.256800
14
H
0.229399
15
H
0.192588
16
H
0.189187
17
H
0.251423
18
H
0.220411
19
O
-0.374722
20
H
0.235122
21
H
0.208625
22
H
0.201763
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
35.5651
2.8397
2
A
55.5983
1.9555
3
A
74.4174
1.2979
4
A
119.5614
0.2815
5
A
126.0263
5.0193
6
A
147.6714
2.5332
7
A
160.7896
6.5781
8
A
214.3722
1.6575
9
A
243.4507
1.3810
10
A
284.2765
6.9296
11
A
323.8672
3.1642
12
A
365.3883
0.9170
13
A
404.8845
4.9207
14
A
446.0130
0.9200
15
A
495.7669
2.9323
16
A
508.6240
1.4407
17
A
557.2233
22.6621
18
A
599.5319
2.5079
19
A
635.4675
9.0572
20
A
668.2077
11.8787
21
A
749.0992
7.3610
22
A
817.7222
16.8897
23
A
879.7296
22.1844
24
A
895.1149
26.0972
25
A
948.2877
11.4731
26
A
995.7278
1.3899
27
A
1021.3184
51.0571
28
A
1035.9383
0.5023
29
A
1046.4010
6.4608
30
A
1070.3553
9.2476
31
A
1093.5484
5.1157
32
A
1123.5622
4.0434
33
A
1178.1484
1.3098
34
A
1183.6113
0.7102
35
A
1212.3396
44.5291
36
A
1242.8716
314.9240
37
A
1300.2516
23.3576
38
A
1317.9210
143.7044
39
A
1363.6224
40.8188
40
A
1406.6266
4.9285
41
A
1421.8547
75.9520
42
A
1483.2505
12.2915
43
A
1492.1312
113.2135
44
A
1494.1996
16.2478
45
A
1509.6889
178.2989
46
A
1517.6990
65.6837
47
A
1523.3596
18.2881
48
A
1590.5479
124.3041
49
A
1632.8185
169.6066
50
A
1784.5195
80.3549
51
A
3003.6732
48.4612
52
A
3055.6510
4.8333
53
A
3060.0096
14.5342
54
A
3116.4862
0.7897
55
A
3138.0833
12.9383
56
A
3181.3159
0.2299
57
A
3208.0813
1.4335
58
A
3214.1514
3.4925
59
A
3232.9088
2.7129
60
A
3248.3456
6.8541
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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