WebMO Job Summary
93495: p-anisaldehyde O+VF, 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
Method
B3LYP
Stoichiometry
C
8
H
8
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-460.098684297 Hartree
ZPE
0.143099 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-459.946770 Hartree
Enthalpy
-459.945825 Hartree
Free Energy
-459.989531 Hartree
C
v
32.932 cal/mol-K
Entropy
91.987 cal/mol-K
Dipole Moment
4.9880 Debye
Server
class (94256)
CPU time
479.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-460.068056730
1
-460.094879110
2
-460.098308744
3
-460.098665628
4
-460.098682600
5
-460.098684297
6
-460.098684297
7
-460.098684297
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.66835
0.15571939438
b
0.69439
0.02316235721
c
0.60682
0.02024133642
Partial Charges
Atom
Symbol
Charge
1
C
-0.220629
2
O
-0.497041
3
C
0.385661
4
C
-0.198015
5
C
-0.188724
6
C
0.098737
7
C
-0.162884
8
C
-0.171034
9
H
0.148616
10
H
0.164763
11
C
0.188195
12
O
-0.417448
13
H
0.095328
14
H
0.141076
15
H
0.139017
16
H
0.177288
17
H
0.158547
18
H
0.158547
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
69.41 (72.3068)
0.0003
2
A"
125.81 (131.0497)
8.8833
3
A'
172.42 (179.6044)
2.5748
4
A"
182.95 (190.5725)
1.6897
5
A"
241.00 (251.0436)
0.5413
6
A'
252.67 (263.1954)
8.0415
7
A"
325.43 (338.9858)
4.6805
8
A'
380.75 (396.6131)
5.7177
9
A"
417.45 (434.8481)
0.4349
10
A'
470.99 (490.6172)
0.7115
11
A"
506.45 (527.5508)
6.0386
12
A'
596.73 (621.5898)
25.5307
13
A'
628.40 (654.5854)
10.1273
14
A"
695.97 (724.9668)
0.0044
15
A'
741.17 (772.0571)
6.7668
16
A"
792.05 (825.0539)
20.3068
17
A"
821.30 (855.5251)
38.5673
18
A'
828.97 (863.5140)
35.6210
19
A"
908.83 (946.7014)
0.0081
20
A"
948.44 (987.9577)
0.0526
21
A'
985.81 (1026.8821)
0.2126
22
A"
991.28 (1032.5814)
0.0396
23
A'
1029.08 (1071.9594)
57.4278
24
A'
1094.54 (1140.1462)
12.4020
25
A"
1136.30 (1183.6509)
0.7371
26
A'
1147.72 (1195.5399)
121.6026
27
A'
1168.94 (1217.6429)
6.8709
28
A'
1197.29 (1247.1760)
54.1610
29
A'
1254.50 (1306.7659)
332.4575
30
A'
1282.72 (1336.1650)
30.8100
31
A'
1318.94 (1373.8939)
19.3125
32
A'
1385.34 (1443.0597)
19.9072
33
A'
1416.48 (1475.4952)
21.6171
34
A'
1439.14 (1499.0999)
13.8459
35
A"
1461.21 (1522.0979)
6.3196
36
A'
1471.38 (1532.6826)
34.3458
37
A'
1499.39 (1561.8598)
33.2807
38
A'
1560.26 (1625.2738)
75.5140
39
A'
1600.01 (1666.6760)
238.9835
40
A'
1721.27 (1792.9884)
263.1684
41
A'
2780.33 (2896.1787)
149.9113
42
A'
2912.05 (3033.3895)
52.3455
43
A"
2972.18 (3096.0222)
37.8640
44
A'
3038.48 (3165.0820)
22.5213
45
A'
3051.61 (3178.7640)
10.0845
46
A'
3081.82 (3210.2321)
1.3756
47
A'
3094.77 (3223.7211)
5.2167
48
A'
3100.83 (3230.0268)
10.1920
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN