WebMO Job Summary
384979: C7H9ON 4-aminoanisole, 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
C
7
H
9
NO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-402.251306584 Hartree
ZPE
0.148794 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-402.094051 Hartree
Enthalpy
-402.093107 Hartree
Free Energy
-402.135453 Hartree
C
v
32.499 cal/mol-K
Entropy
89.125 cal/mol-K
Dipole Moment
1.6735 Debye
Server
class (386562)
CPU time
3495.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-402.251080260
1
-402.251301665
2
-402.251305804
3
-402.251306584
4
-402.251306584
5
-402.251306584
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.89080
0.16313952768
b
0.98776
0.03294812707
c
0.82682
0.02757974652
Partial Charges
Atom
Symbol
Charge
1
C
-0.142327
2
O
-0.458331
3
C
0.307065
4
C
0.007063
5
C
-0.346117
6
C
0.334035
7
C
-0.053035
8
C
-0.268932
9
H
0.088349
10
H
0.071467
11
N
-0.510456
12
H
0.216509
13
H
0.215980
14
H
0.068268
15
H
0.083370
16
H
0.132808
17
H
0.126605
18
H
0.127679
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
75.0199
4.7639
2
A
149.1346
0.7572
3
A
228.4901
21.3854
4
A
230.7969
2.6784
5
A
244.0953
0.3174
6
A
362.8171
8.1600
7
A
367.7415
1.3337
8
A
426.2983
0.4175
9
A
431.7800
0.9782
10
A
516.7352
43.6900
11
A
533.8149
1.7846
12
A
653.5376
277.7102
13
A
657.9844
25.1252
14
A
719.6958
18.1331
15
A
749.1789
6.0161
16
A
801.0648
5.9555
17
A
834.1624
71.4021
18
A
852.4531
8.1816
19
A
913.0157
0.3991
20
A
943.5365
0.2527
21
A
1024.3912
0.1108
22
A
1064.0759
61.1993
23
A
1091.0299
5.2560
24
A
1150.1272
11.5618
25
A
1171.3865
0.9891
26
A
1196.9877
4.0066
27
A
1204.0689
13.9966
28
A
1265.0093
296.6299
29
A
1283.9603
13.9452
30
A
1332.3133
18.1630
31
A
1359.9072
12.6976
32
A
1471.7345
0.7978
33
A
1475.2149
10.0741
34
A
1492.0095
8.3188
35
A
1506.0161
33.6139
36
A
1547.5125
244.5092
37
A
1624.4156
3.3359
38
A
1653.5226
34.9742
39
A
1664.8533
25.0321
40
A
2996.5471
60.4410
41
A
3049.4349
41.4506
42
A
3124.2803
23.5566
43
A
3153.9523
15.6675
44
A
3154.9319
17.9516
45
A
3186.1667
5.1810
46
A
3200.3208
7.1905
47
A
3543.8258
9.8819
48
A
3633.4982
12.3239
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A great many people think they are thinking when they are merely rearranging their prejudices. -- William James