WebMO Job Summary
610422: C12H14, 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
12
H
14
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-465.665414072 Hartree
ZPE
0.223131 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-465.431780 Hartree
Enthalpy
-465.430836 Hartree
Free Energy
-465.480565 Hartree
C
v
40.387 cal/mol-K
Entropy
104.664 cal/mol-K
Dipole Moment
0.0463 Debye
Server
default (2765619)
CPU time
2036.1 sec
Geometry Sequence Energies
Step
Energy
0
-465.648413397
1
-465.663945440
2
-465.665267945
3
-465.665410111
4
-465.665413878
5
-465.665414072
6
-465.665414072
7
-465.665414072
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.03932
0.13473721210
b
0.27569
0.00919602854
c
0.25889
0.00863564086
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-138.8303
0.0175
2
A"
-93.2053
0.2891
3
A"
19.3033
0.0013
4
A"
60.8964
0.0332
5
A'
62.7627
0.0311
6
A"
153.5933
0.8781
7
A'
178.5350
0.3842
8
A'
253.4618
0.1726
9
A"
278.6996
0.2203
10
A'
336.6598
0.0411
11
A"
413.9240
0.0067
12
A'
469.2769
6.2132
13
A'
496.2801
0.6431
14
A"
507.1672
1.9767
15
A"
568.7125
12.2439
16
A'
628.3304
4.8345
17
A'
635.2618
0.0040
18
A"
700.0572
5.5297
19
A"
729.2857
33.1479
20
A"
775.0075
19.8818
21
A"
842.6611
0.0089
22
A'
847.1253
0.1118
23
A"
855.7892
0.0008
24
A"
921.3045
0.3003
25
A'
928.7239
0.0690
26
A"
934.1053
31.9500
27
A"
961.5439
0.0467
28
A"
988.5838
1.9674
29
A"
1012.1769
23.8154
30
A'
1015.6159
0.0156
31
A"
1025.5497
12.3568
32
A"
1054.5037
0.3812
33
A'
1058.1500
2.8524
34
A'
1061.6651
0.9503
35
A'
1082.0582
4.6136
36
A'
1115.1454
2.9843
37
A'
1155.0137
0.4991
38
A'
1192.7547
0.1006
39
A"
1197.7839
0.0091
40
A'
1217.2632
0.1514
41
A'
1244.6995
0.1605
42
A'
1266.4325
35.2238
43
A'
1325.2692
13.5652
44
A"
1329.1914
0.0077
45
A'
1346.7915
0.2271
46
A'
1355.4617
4.1032
47
A'
1369.0345
0.9947
48
A'
1377.4196
0.4802
49
A'
1407.2421
12.6263
50
A'
1474.1980
1.2421
51
A'
1497.6574
5.5985
52
A'
1506.3766
0.1359
53
A'
1516.1732
2.8429
54
A'
1547.1719
13.4179
55
A'
1635.1356
1.3669
56
A'
1662.1769
7.4506
57
A'
1723.0360
0.6522
58
A'
1728.7923
4.8571
59
A'
3013.6530
10.2471
60
A'
3024.1433
29.3368
61
A"
3034.2449
2.2827
62
A"
3059.2994
48.7777
63
A'
3130.6016
15.3494
64
A'
3138.2124
20.1724
65
A'
3151.3105
22.4802
66
A'
3153.7986
9.7658
67
A'
3174.5045
10.4209
68
A'
3181.7255
0.2321
69
A'
3191.8181
18.0500
70
A'
3200.8803
40.7731
71
A'
3209.4421
21.6385
72
A'
3232.6961
21.9445
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD