WebMO Job Summary
384987: C7H9ON 4-aminoanisole Cs, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
7
H
9
NO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-402.249030282 Hartree
ZPE
0.147644 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-402.093116 Hartree
Enthalpy
-402.092172 Hartree
Free Energy
-402.134205 Hartree
C
v
31.598 cal/mol-K
Entropy
88.467 cal/mol-K
Dipole Moment
1.7654 Debye
Server
class (386570)
CPU time
2560.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-402.210279513
1
-402.242771117
2
-402.248713995
3
-402.248991739
4
-402.249028921
5
-402.249030282
6
-402.249030282
7
-402.249030282
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.89818
0.16338569798
b
0.98857
0.03297514576
c
0.82688
0.02758174790
Partial Charges
Atom
Symbol
Charge
1
C
-0.143102
2
O
-0.461839
3
C
0.303422
4
C
0.012920
5
C
-0.441824
6
C
0.601855
7
C
-0.174230
8
C
-0.255931
9
H
0.086803
10
H
0.070062
11
N
-0.589377
12
H
0.228928
13
H
0.229349
14
H
0.067039
15
H
0.082014
16
H
0.131730
17
H
0.126091
18
H
0.126091
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
-497.9786
207.8945
2
A"
72.9997
5.4815
3
A"
147.4439
0.0532
4
A'
230.0907
3.2567
5
A"
245.3749
0.0175
6
A"
289.8931
0.0186
7
A"
363.0915
3.5516
8
A'
365.6946
2.3153
9
A"
426.5543
0.0435
10
A'
431.2718
0.4817
11
A"
517.2299
27.9088
12
A'
533.7593
2.9885
13
A'
657.7208
0.0310
14
A"
712.9903
0.3554
15
A'
744.7515
45.0504
16
A"
795.4191
4.8503
17
A"
824.5231
51.9735
18
A'
854.1205
0.3094
19
A"
905.8230
0.3944
20
A"
938.2280
0.5882
21
A'
1021.0325
2.2387
22
A'
1031.3621
0.7472
23
A'
1065.9830
69.8278
24
A'
1143.2784
16.4381
25
A"
1171.3769
0.9929
26
A'
1197.6845
2.1456
27
A'
1204.0141
15.5199
28
A'
1263.3515
287.3004
29
A'
1304.8150
77.6820
30
A'
1331.8748
14.2436
31
A'
1352.0697
7.7016
32
A'
1469.2049
2.1754
33
A'
1475.0376
11.7769
34
A"
1491.5786
8.1312
35
A'
1506.1328
35.2887
36
A'
1548.0942
285.7667
37
A'
1618.0771
3.6265
38
A'
1640.9802
89.2709
39
A'
1666.5917
41.6898
40
A'
2993.8707
63.1775
41
A"
3045.5656
43.3832
42
A'
3122.1051
24.6507
43
A'
3153.1029
16.0391
44
A'
3153.6750
22.9750
45
A'
3184.9530
5.6732
46
A'
3199.0977
7.5376
47
A'
3638.6017
58.5705
48
A'
3757.6294
32.0193
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES.