WebMO Job Summary
417779: C9H14N(+1) (R)-protonated ethylmethylphenylamine, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
14
N(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-405.909143589 Hartree
ZPE
0.217589 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-405.681676 Hartree
Enthalpy
-405.680732 Hartree
Free Energy
-405.726804 Hartree
C
v
37.941 cal/mol-K
Entropy
96.967 cal/mol-K
Dipole Moment
4.0382 Debye
Server
batch (428945)
CPU time
4273.7 sec
Geometry Sequence Energies
Step
Energy
0
-405.869326400
1
-405.900647148
2
-405.905094264
3
-405.906159595
4
-405.907251553
5
-405.908235726
6
-405.908876515
7
-405.909108204
8
-405.909132924
9
-405.909142516
10
-405.909143589
11
-405.909143589
12
-405.909143589
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.19674
0.07327535905
b
0.90136
0.03006613328
c
0.84242
0.02810010651
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
50.7423
0.1664
2
A
82.8036
0.0870
3
A
141.9019
1.1515
4
A
213.3553
0.3215
5
A
221.7219
0.1849
6
A
241.0006
1.2487
7
A
269.2314
0.2045
8
A
320.4374
1.4833
9
A
409.5391
0.6635
10
A
417.1286
0.0077
11
A
464.9612
4.8172
12
A
550.9581
21.7369
13
A
574.9417
1.4145
14
A
627.1550
0.0331
15
A
704.6009
25.5341
16
A
744.2051
3.3488
17
A
772.8539
26.9792
18
A
828.2618
2.8912
19
A
837.3539
0.3659
20
A
848.6526
11.8181
21
A
928.5286
0.2276
22
A
980.4500
1.1060
23
A
988.1795
14.1752
24
A
1012.7287
29.3144
25
A
1018.8802
3.4454
26
A
1024.9117
0.2041
27
A
1052.6616
1.4387
28
A
1066.6150
7.5407
29
A
1119.0363
5.9635
30
A
1143.3929
7.1700
31
A
1151.4613
9.1790
32
A
1199.1362
4.8728
33
A
1205.0444
0.1962
34
A
1213.1547
2.2969
35
A
1219.7732
0.6692
36
A
1303.6971
5.4613
37
A
1358.2096
1.3507
38
A
1368.9757
4.4055
39
A
1395.7785
3.6871
40
A
1428.3061
22.5239
41
A
1441.3029
16.5387
42
A
1452.7530
11.4402
43
A
1475.7568
9.5339
44
A
1510.9300
10.5895
45
A
1517.9492
0.7992
46
A
1520.8649
6.5426
47
A
1523.6187
23.2972
48
A
1528.1062
35.1439
49
A
1534.1306
15.0444
50
A
1542.1236
17.4867
51
A
1646.7108
1.0052
52
A
1668.2470
5.7714
53
A
3068.3846
3.3646
54
A
3102.8008
0.2876
55
A
3107.8149
6.3358
56
A
3137.3467
2.5789
57
A
3157.8101
1.4814
58
A
3170.4612
8.0575
59
A
3182.3273
3.7388
60
A
3200.0769
2.3168
61
A
3205.4130
1.6002
62
A
3212.7984
0.1490
63
A
3217.6999
0.5693
64
A
3226.6685
1.0793
65
A
3234.5517
0.4665
66
A
3423.2849
26.1936
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL