WebMO Job Summary
609274: 4-Phenylbenzaldehyde, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
13
H
10
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-576.628117327 Hartree
ZPE
0.191224 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-576.426799 Hartree
Enthalpy
-576.425855 Hartree
Free Energy
-576.473020 Hartree
C
v
41.247 cal/mol-K
Entropy
99.267 cal/mol-K
Dipole Moment
3.9749 Debye
Server
default (2753887)
CPU time
2282 sec
Geometry Sequence Energies
Step
Energy
0
-576.609902409
1
-576.627359785
2
-576.628086656
3
-576.628116295
4
-576.628117327
5
-576.628117327
6
-576.628117327
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.68723
0.08963634435
b
0.30821
0.01028077898
c
0.27650
0.00922304723
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-85.6985
0.1592
2
A"
57.6709
0.5326
3
A"
132.7655
5.6780
4
A'
133.5680
2.5631
5
A"
197.7463
2.7305
6
A'
234.6970
4.8966
7
A'
296.8308
2.6662
8
A"
308.8791
1.6779
9
A"
396.7619
0.0969
10
A'
417.2619
2.7768
11
A"
420.5216
0.1038
12
A"
466.6052
6.5846
13
A'
502.5608
3.9506
14
A"
560.1331
0.0982
15
A'
629.8870
0.3257
16
A'
645.3807
1.9870
17
A'
661.2915
0.1049
18
A"
691.1824
18.0901
19
A"
724.9013
1.2790
20
A'
740.7869
31.6240
21
A"
778.4962
64.4834
22
A"
819.8044
0.0965
23
A"
847.8655
14.3055
24
A"
857.0149
7.2115
25
A'
857.1955
49.1666
26
A"
919.3101
1.2363
27
A"
951.3179
0.0144
28
A"
962.9171
0.0070
29
A"
982.4223
0.1596
30
A"
995.3263
0.0049
31
A'
1016.3168
1.3070
32
A'
1022.6166
3.3228
33
A"
1033.4086
0.1340
34
A'
1039.6749
0.6077
35
A'
1072.2295
1.0665
36
A'
1122.3432
1.7323
37
A'
1157.2860
6.6269
38
A'
1198.5301
2.2779
39
A'
1207.6840
56.9665
40
A'
1227.6708
70.4662
41
A'
1270.0592
32.2347
42
A'
1296.5005
3.4543
43
A'
1320.6224
3.3482
44
A'
1348.4228
21.6900
45
A'
1351.9521
0.9700
46
A'
1388.2005
10.1385
47
A'
1439.4569
18.6709
48
A'
1458.7044
7.4310
49
A'
1499.8873
4.5226
50
A'
1539.4520
8.9388
51
A'
1573.4807
2.0874
52
A'
1616.5872
26.1469
53
A'
1640.6162
4.5785
54
A'
1657.0029
66.2630
55
A'
1668.4814
111.9719
56
A'
1795.1360
321.1256
57
A'
2903.9790
172.2418
58
A'
3178.0776
15.0173
59
A'
3185.0352
2.4830
60
A'
3193.3033
13.8902
61
A'
3206.8173
33.6473
62
A'
3210.2817
5.1927
63
A'
3216.0212
1.6766
64
A'
3220.1598
0.3701
65
A'
3234.3737
32.2938
66
A'
3236.3523
5.7037
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR.