WebMO Job Summary
385076: C8H8O2 4'-methoxybenzaldehyde, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
8
H
8
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-460.240415843 Hartree
ZPE
0.141721 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-460.089800 Hartree
Enthalpy
-460.088856 Hartree
Free Energy
-460.132781 Hartree
C
v
33.161 cal/mol-K
Entropy
92.449 cal/mol-K
Dipole Moment
4.2977 Debye
Server
class (386659)
CPU time
4596.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-460.208235805
1
-460.236281383
2
-460.240114967
3
-460.240393133
4
-460.240414261
5
-460.240415843
6
-460.240415843
7
-460.240415843
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.19576
0.13995548881
b
0.71599
0.02388285565
c
0.61401
0.02048116901
Partial Charges
Atom
Symbol
Charge
1
C
-0.145527
2
O
-0.437061
3
C
0.227712
4
C
0.208184
5
C
-0.514782
6
C
0.694527
7
C
-0.519943
8
C
-0.112077
9
H
0.095985
10
H
0.093999
11
C
0.113417
12
O
-0.412956
13
H
0.076894
14
H
0.121136
15
H
0.091719
16
H
0.141893
17
H
0.138440
18
H
0.138440
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
77.6242
0.0883
2
A"
112.1278
11.5254
3
A'
172.6668
7.6884
4
A"
191.1246
1.9596
5
A"
233.7885
0.3937
6
A'
281.4977
1.4098
7
A"
332.2319
6.3141
8
A'
371.2130
0.4709
9
A"
431.7263
0.5395
10
A'
516.6473
8.0742
11
A"
520.4608
14.8483
12
A'
606.7720
42.4387
13
A'
646.7942
1.5425
14
A"
730.5614
0.4657
15
A'
778.2686
8.5874
16
A"
824.8291
1.7211
17
A"
845.0047
57.5235
18
A'
859.3593
35.5529
19
A"
962.6834
0.0011
20
A"
980.6036
0.1964
21
A'
1023.8308
0.0506
22
A"
1028.2123
1.1090
23
A'
1050.7355
56.2436
24
A'
1134.1250
7.3950
25
A"
1169.8142
0.8897
26
A'
1179.2329
175.8185
27
A'
1203.7630
9.6649
28
A'
1234.0713
60.7979
29
A'
1287.8198
286.9009
30
A'
1332.7148
4.1354
31
A'
1341.9985
107.8087
32
A'
1419.3713
1.4529
33
A'
1459.0753
3.4769
34
A'
1476.6909
4.9873
35
A"
1495.8926
9.7300
36
A'
1503.7536
38.5655
37
A'
1544.3260
53.9752
38
A'
1606.9450
9.4610
39
A'
1638.1250
332.7962
40
A'
1752.5180
304.5365
41
A'
2875.9370
125.8778
42
A'
3015.1980
48.2127
43
A"
3076.7203
28.1809
44
A'
3137.9684
16.4072
45
A'
3158.8557
6.9103
46
A'
3184.7358
0.2771
47
A'
3192.5909
3.7399
48
A'
3207.1259
6.6236
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH.