WebMO Job Summary
672870: C13H8O UW-Bootcamp 9-fluorenone, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
13
H
8
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-575.596754423 Hartree
ZPE
0.168866 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-575.418293 Hartree
Enthalpy
-575.417349 Hartree
Free Energy
-575.462418 Hartree
C
v
39.655 cal/mol-K
Entropy
94.856 cal/mol-K
Dipole Moment
3.5655 Debye
Server
batch (686207)
CPU time
16119.8 sec
Geometry Sequence Energies
Step
Energy
0
-575.513485178
1
-575.578089031
2
-575.596180811
3
-575.596648992
4
-575.596751713
5
-575.596754423
6
-575.596754423
7
-575.596754423
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.45331
0.04847720352
b
0.58571
0.01953718262
c
0.41747
0.01392530028
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
94.3889
2.8108
2
A2
128.7746
0.0000
3
B1
147.4751
0.4593
4
A1
205.3937
0.2867
5
A2
266.3068
0.0000
6
B2
282.9373
4.9012
7
B1
407.5923
0.8948
8
A1
411.9067
0.1361
9
A2
431.4304
0.0000
10
B1
454.6873
4.7031
11
B2
512.2297
2.9947
12
A1
566.7519
0.6812
13
A2
569.7056
0.0000
14
B2
633.9095
1.3892
15
B2
667.0032
5.1465
16
B1
689.3793
15.9559
17
A1
737.3173
0.0157
18
B1
751.2229
120.6643
19
A2
755.5319
0.0000
20
A1
788.8207
0.0589
21
A2
797.7958
0.0000
22
B1
831.3924
4.7781
23
A2
895.6669
0.0000
24
B1
895.9818
0.0331
25
B2
931.5121
55.0125
26
A2
964.1289
0.0000
27
B1
969.0379
2.5925
28
A2
996.6604
0.0000
29
B1
998.5605
0.0140
30
B2
1022.0042
0.8105
31
A1
1037.7485
0.3788
32
B2
1054.5702
0.3558
33
A1
1102.5158
0.0061
34
B2
1113.5108
25.8956
35
A1
1170.5520
14.1567
36
B2
1179.5488
2.9258
37
A1
1186.8738
0.0501
38
B2
1203.4075
43.3165
39
A1
1222.0809
0.0091
40
A1
1313.5611
4.1779
41
B2
1320.8917
0.4280
42
B2
1325.5911
50.3603
43
A1
1396.8697
0.8251
44
A1
1475.2431
0.4944
45
B2
1487.4678
41.4452
46
B2
1505.7223
1.8616
47
A1
1506.6085
0.1414
48
A1
1623.0777
17.2616
49
B2
1628.9996
5.9414
50
A1
1631.3593
36.5893
51
B2
1647.2688
80.0383
52
A1
1770.3350
288.5913
53
B2
3162.4631
2.7881
54
A1
3163.5837
0.0723
55
B2
3172.5067
2.7395
56
A1
3174.0323
2.7383
57
B2
3180.4740
0.6549
58
A1
3181.2896
22.2898
59
B2
3189.6619
33.6059
60
A1
3190.1562
0.9797
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE