WebMO Job Summary
379125: C10H9N naphthyl amine, Optimize + Vib Freq 12 proc + 10 - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
10
H
9
N
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-441.246179608 Hartree
ZPE
0.164379 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-441.073520 Hartree
Enthalpy
-441.072576 Hartree
Free Energy
-441.114588 Hartree
C
v
34.783 cal/mol-K
Entropy
88.422 cal/mol-K
Dipole Moment
1.9813 Debye
Server
batch (390309)
CPU time
2167.1 sec
Geometry Sequence Energies
Step
Energy
0
-441.198029175
1
-441.241944440
2
-441.246071170
3
-441.246151982
4
-441.246171468
5
-441.246176995
6
-441.246179279
7
-441.246179608
8
-441.246179608
9
-441.246179608
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.83534
0.09457676217
b
0.82413
0.02749001778
c
0.63892
0.02131207717
Partial Charges
Atom
Symbol
Charge
1
C
-0.141477
2
C
-0.134634
3
C
-0.197731
4
C
0.140743
5
C
0.133681
6
C
-0.192176
7
H
0.124240
8
C
-0.200666
9
C
-0.168418
10
C
0.313922
11
C
-0.258964
12
H
0.112706
13
N
-0.790142
14
H
0.319310
15
H
0.320250
16
H
0.120021
17
H
0.128642
18
H
0.122193
19
H
0.124752
20
H
0.123746
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
121.9025
2.9851
2
A
183.8235
1.1469
3
A
280.4935
6.0014
4
A
293.2156
7.7534
5
A
300.1384
19.5281
6
A
407.8006
1.5670
7
A
422.2298
0.8624
8
A
465.1128
3.8088
9
A
483.4380
13.5486
10
A
530.3611
0.8612
11
A
538.9202
31.7538
12
A
615.0148
319.2831
13
A
638.3804
6.6759
14
A
664.3115
84.4360
15
A
735.1467
8.1264
16
A
761.8659
17.1101
17
A
770.3368
1.1454
18
A
783.1790
0.0702
19
A
821.9832
23.5771
20
A
849.9310
57.5197
21
A
882.9934
3.3142
22
A
914.9836
0.8415
23
A
943.0955
1.0771
24
A
955.2991
1.8306
25
A
973.8859
3.1472
26
A
982.7547
0.0270
27
A
1050.9828
2.3837
28
A
1128.0719
0.0438
29
A
1156.0637
3.7826
30
A
1186.1431
8.1187
31
A
1190.6784
1.1450
32
A
1221.9548
18.9796
33
A
1263.2709
16.8567
34
A
1297.9245
4.9453
35
A
1326.1806
49.1261
36
A
1411.6633
2.6905
37
A
1421.3183
1.6129
38
A
1431.1764
20.2219
39
A
1500.4163
3.7729
40
A
1525.1723
19.8515
41
A
1570.0603
37.8472
42
A
1628.3183
1.3465
43
A
1665.4997
14.2593
44
A
1686.1052
15.5613
45
A
1699.1810
193.2623
46
A
3167.7709
15.8413
47
A
3171.7667
6.1518
48
A
3173.7434
15.9034
49
A
3177.8344
0.2735
50
A
3191.0163
15.8241
51
A
3192.4450
51.7030
52
A
3206.6956
32.0253
53
A
3546.7542
14.8027
54
A
3645.2963
7.6794
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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