WebMO Job Summary

379170: C9H21N triisopropyl amine C3, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C9H21N
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -410.351275057 Hartree
ZPE 0.291043 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -410.046691 Hartree
Enthalpy -410.045746 Hartree
Free Energy -410.098549 Hartree
Cv 50.709 cal/mol-K
Entropy 111.132 cal/mol-K
Dipole Moment 0.3140 Debye
Server batch (390354)
CPU time 3747.7 sec

Geometry Sequence Energies

Step Energy  
0 -410.351257953  
1 -410.351283023  
2 -410.351277359  
3 -410.351275948  
4 -410.351292485  
5 -410.351291471  
6 -410.351295513  
7 -410.351275057  
8 -410.351275057  
9 -410.351275057  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.16330 0.03880351119
b 1.16268 0.03878283022
c 0.93338 0.03113420552

Partial Charges

Atom Symbol Charge
1 C 0.040015  
2 N -0.378574  
3 C 0.040036  
4 C -0.447566  
5 H 0.135755  
6 H 0.140250  
7 H 0.146499  
8 C -0.435466  
9 H 0.138871  
10 H 0.132637  
11 H 0.147162  
12 H 0.127991  
13 C 0.039801  
14 C -0.447741  
15 H 0.146539  
16 H 0.135826  
17 H 0.140289  
18 C -0.435163  
19 H 0.147060  
20 H 0.138911  
21 H 0.132511  
22 H 0.128062  
23 C -0.435195  
24 H 0.132523  
25 H 0.147146  
26 H 0.138845  
27 C -0.447752  
28 H 0.135816  
29 H 0.140255  
30 H 0.146600  
31 H 0.128059  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 72.5392 0.1971
2 A 80.2346 0.0116
3 A 84.7543 0.0092
4 A 125.7267 2.2445
5 A 197.7965 0.0320
6 A 200.9831 0.0410
7 A 224.9071 0.0063
8 A 230.1467 0.0165
9 A 236.1723 0.0176
10 A 252.6481 0.1729
11 A 260.9559 0.0693
12 A 264.8462 0.2290
13 A 313.0219 0.0551
14 A 334.0719 0.0777
15 A 336.4759 0.0784
16 A 383.6592 0.0818
17 A 385.5077 0.0777
18 A 453.4266 0.2725
19 A 524.9529 18.3316
20 A 555.0607 3.2038
21 A 556.1186 3.2584
22 A 671.4847 0.5876
23 A 852.9193 0.8463
24 A 853.2517 0.8645
25 A 900.0101 2.1024
26 A 923.1054 0.3186
27 A 924.7063 0.0933
28 A 925.3966 0.0813
29 A 939.6083 1.5211
30 A 942.4834 0.0842
31 A 943.7335 0.0263
32 A 1035.2569 15.9718
33 A 1036.0295 15.9020
34 A 1133.4901 6.6429
35 A 1137.6363 0.4703
36 A 1138.3648 0.5716
37 A 1149.4676 26.0858
38 A 1189.0640 51.6277
39 A 1189.7003 50.7017
40 A 1194.5306 0.1637
41 A 1253.4551 52.4584
42 A 1254.2038 52.8630
43 A 1349.1970 14.2887
44 A 1357.3562 0.2837
45 A 1360.3805 0.5590
46 A 1407.6682 0.1852
47 A 1419.3399 0.1033
48 A 1420.0780 0.1088
49 A 1423.1798 25.6218
50 A 1428.9931 2.9628
51 A 1430.3901 1.8031
52 A 1440.9141 0.2422
53 A 1448.8275 35.0077
54 A 1449.3673 34.8048
55 A 1511.7078 0.2960
56 A 1512.3266 0.1409
57 A 1513.2459 0.0151
58 A 1520.8512 2.4328
59 A 1523.5429 0.2071
60 A 1524.5738 0.1849
61 A 1529.8402 6.4440
62 A 1531.3812 6.2100
63 A 1531.6480 0.4078
64 A 1535.9310 0.5697
65 A 1539.9491 3.9435
66 A 1541.1672 3.2454
67 A 3040.4613 5.1260
68 A 3041.0266 7.0276
69 A 3041.6993 41.5730
70 A 3045.7613 21.6813
71 A 3045.9613 18.4109
72 A 3047.8748 5.1402
73 A 3057.7571 38.4876
74 A 3058.8348 29.7806
75 A 3062.3573 4.0893
76 A 3099.5324 0.0910
77 A 3100.1401 0.3158
78 A 3100.7013 0.0508
79 A 3107.6223 2.1534
80 A 3111.1978 134.9101
81 A 3111.8833 136.9005
82 A 3124.9032 2.2354
83 A 3125.8045 1.7005
84 A 3128.2427 58.8656
85 A 3128.4493 59.4318
86 A 3128.9505 54.9861
87 A 3130.0317 7.0526
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON