WebMO Job Summary
485053: C15H10O 9-anthraldehyde C1, 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
15
H
10
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-652.845693159 Hartree
ZPE
0.204105 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-652.629999 Hartree
Enthalpy
-652.629054 Hartree
Free Energy
-652.679516 Hartree
C
v
47.406 cal/mol-K
Entropy
106.205 cal/mol-K
Dipole Moment
3.5574 Debye
Server
batch (498084)
CPU time
7720.6 sec
Geometry Sequence Energies
Step
Energy
0
-652.844796457
1
-652.845603122
2
-652.844516359
3
-652.845656275
4
-652.845690934
5
-652.845693159
6
-652.845693159
7
-652.845693159
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.97066
0.03237773246
b
0.44176
0.01473552747
c
0.30376
0.01013234296
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
60.3937
1.4195
2
A
89.4200
5.0212
3
A
107.7256
0.4571
4
A
124.9733
2.1406
5
A
236.7851
0.1031
6
A
251.7811
5.7562
7
A
273.0336
2.5317
8
A
300.6300
1.1507
9
A
374.2854
0.0150
10
A
399.0293
2.1574
11
A
407.0063
1.6542
12
A
430.4421
0.4257
13
A
482.5824
0.6743
14
A
509.0480
1.0159
15
A
526.5684
9.8927
16
A
536.5142
5.2110
17
A
600.1708
2.5365
18
A
609.9487
10.9031
19
A
655.1218
3.7835
20
A
670.7743
1.3924
21
A
721.4737
22.6670
22
A
753.3374
62.8334
23
A
761.5778
3.1735
24
A
777.7037
3.6610
25
A
795.7269
7.2094
26
A
861.9089
2.8909
27
A
864.6529
3.6554
28
A
883.7928
4.9947
29
A
891.6009
12.0390
30
A
926.5069
15.9392
31
A
947.4769
3.0429
32
A
961.4139
1.8963
33
A
974.0297
3.1492
34
A
993.1405
0.1073
35
A
1005.6184
1.9196
36
A
1015.9374
0.4754
37
A
1053.4073
4.5401
38
A
1055.8942
12.0153
39
A
1071.3164
43.0197
40
A
1136.2867
0.9543
41
A
1188.4784
7.2088
42
A
1192.7684
13.8456
43
A
1212.1465
5.7728
44
A
1224.6424
4.5148
45
A
1270.3589
3.3459
46
A
1283.7738
52.0219
47
A
1315.6377
1.8395
48
A
1353.4610
0.4344
49
A
1371.1490
19.4279
50
A
1413.9897
7.1032
51
A
1429.8454
1.0224
52
A
1441.5821
7.1119
53
A
1485.1316
8.7532
54
A
1492.5801
13.5653
55
A
1498.9632
7.5673
56
A
1541.4447
16.0645
57
A
1577.0689
18.5944
58
A
1603.9279
36.8983
59
A
1631.5742
3.2735
60
A
1674.8629
19.9986
61
A
1685.5890
1.8048
62
A
1761.4807
271.1611
63
A
2982.6328
99.9201
64
A
3173.6044
4.2375
65
A
3181.2700
1.0803
66
A
3183.4121
3.7166
67
A
3191.7204
19.9532
68
A
3193.0107
16.3025
69
A
3208.3199
37.9104
70
A
3210.8150
28.3478
71
A
3239.5559
15.0622
72
A
3278.0916
9.7973
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES"