WebMO Job Summary
534373: C8H12SCl2 Discussion 8 1d left isomer C2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
12
Cl
2
S
Symmetry
C2
Basis
6-31G(d)
RB3LYP Energy
-1630.67878141 Hartree
ZPE
0.191663 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1630.476955 Hartree
Enthalpy
-1630.476011 Hartree
Free Energy
-1630.522627 Hartree
C
v
40.276 cal/mol-K
Entropy
98.112 cal/mol-K
Dipole Moment
0.7607 Debye
Server
batch (547426)
CPU time
2657.1 sec
Geometry Sequence Energies
Step
Energy
0
-1630.67233864
1
-1630.67813887
2
-1630.67864313
3
-1630.67870328
4
-1630.67877684
5
-1630.67878141
6
-1630.67878141
7
-1630.67878141
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.16753
0.03894460881
b
0.49146
0.01639334102
c
0.45694
0.01524187777
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
66.6724
0.8463
2
B
121.7914
2.4480
3
A
215.6971
2.2305
4
B
228.8206
4.4388
5
B
264.0833
2.9882
6
A
266.6640
0.9443
7
A
292.8212
0.0443
8
A
307.3402
0.1164
9
B
324.9148
3.1031
10
B
332.0460
12.7153
11
A
398.0827
1.1921
12
A
433.5709
1.0973
13
B
471.6831
7.0159
14
B
623.0738
32.9664
15
A
646.2809
0.0288
16
A
679.9435
33.6200
17
B
715.0921
3.1240
18
B
740.9909
53.9048
19
A
762.1360
18.6167
20
A
800.7531
0.1212
21
B
817.3471
53.8863
22
B
871.8019
4.0064
23
B
910.8965
13.1670
24
A
928.2499
0.2960
25
A
963.3999
5.4271
26
B
1021.4311
6.6917
27
A
1021.9584
0.4504
28
B
1089.8548
0.6827
29
A
1103.3375
5.4326
30
B
1117.7827
2.4350
31
A
1157.9265
0.1719
32
A
1192.2677
0.2846
33
B
1200.5059
15.3642
34
A
1221.9769
0.0646
35
B
1244.3343
13.4982
36
B
1284.7157
0.7808
37
A
1288.4263
13.8938
38
A
1299.1994
0.7680
39
B
1312.5654
6.4971
40
B
1326.5249
1.8918
41
A
1349.5609
0.0125
42
A
1378.9309
0.0717
43
B
1387.9640
5.3869
44
A
1407.8887
3.1931
45
B
1410.4483
0.5569
46
B
1412.1707
1.1488
47
A
1420.0100
0.1999
48
B
1509.6104
8.3817
49
A
1511.6002
0.7888
50
B
1523.0755
8.3963
51
A
1553.1415
9.9844
52
A
3058.9785
0.2046
53
B
3059.0224
32.0123
54
B
3081.3184
22.2658
55
A
3084.0820
15.9429
56
B
3095.4226
11.8467
57
A
3095.5399
3.8819
58
B
3097.9028
6.4017
59
A
3098.7650
9.8075
60
B
3118.9271
7.7366
61
A
3124.3878
0.6512
62
B
3134.6643
25.1354
63
A
3150.1435
18.8399
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON.