WebMO Job Summary

49541: C7H16 conformer 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C7H16
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -276.393643397 Hartree
ZPE 0.218126 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -276.165821 Hartree
Enthalpy -276.164877 Hartree
Free Energy -276.210409 Hartree
Cv 35.130 cal/mol-K
Entropy 95.829 cal/mol-K
Dipole Moment 0.0569 Debye
Server class (50709)
CPU time 1044.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -276.384383138  
1 -276.391976205  
2 -276.393424729  
3 -276.393607108  
4 -276.393623818  
5 -276.393625527  
6 -276.393629717  
7 -276.393633641  
8 -276.393636785  
9 -276.393641197  
10 -276.393642710  
11 -276.393643211  
12 -276.393643314  
13 -276.393643397  
14 -276.393643397  
15 -276.393643397  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.73285 0.12451447328
b 1.63934 0.05468249638
c 1.23624 0.04123652770

Partial Charges

Atom Symbol Charge
1 C -0.061679  
2 C -0.052234  
3 C -0.460293  
4 H 0.143274  
5 H 0.136596  
6 H 0.145946  
7 C -0.255633  
8 C -0.448765  
9 H 0.140993  
10 H 0.145446  
11 H 0.140840  
12 H 0.133712  
13 H 0.125965  
14 H 0.110112  
15 C -0.451392  
16 H 0.138761  
17 H 0.145072  
18 H 0.137881  
19 C -0.450801  
20 H 0.137689  
21 H 0.137132  
22 H 0.145774  
23 H 0.115606  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 20.76 (21.6274) 0.0051
2 A 63.58 (66.2335) 0.0075
3 A 184.38 (192.0614) 0.0247
4 A 201.77 (210.1761) 0.0315
5 A 209.90 (218.6407) 0.0351
6 A 222.97 (232.2611) 0.0037
7 A 251.49 (261.9650) 0.0475
8 A 323.93 (337.4256) 0.0202
9 A 356.40 (371.2474) 0.1583
10 A 368.77 (384.1303) 0.0756
11 A 404.23 (421.0764) 0.0471
12 A 438.26 (456.5175) 0.1833
13 A 471.98 (491.6409) 0.0141
14 A 735.65 (766.3044) 2.0238
15 A 770.77 (802.8813) 1.1531
16 A 820.69 (854.8834) 0.5310
17 A 892.86 (930.0608) 0.9823
18 A 901.38 (938.9373) 0.7111
19 A 933.73 (972.6327) 0.4519
20 A 939.74 (978.8986) 1.8338
21 A 962.26 (1002.3551) 0.9556
22 A 977.02 (1017.7337) 8.5827
23 A 1013.51 (1055.7424) 0.5597
24 A 1054.81 (1098.7578) 0.3701
25 A 1132.60 (1179.7928) 4.6201
26 A 1137.82 (1185.2256) 3.6388
27 A 1154.77 (1202.8881) 1.0161
28 A 1164.99 (1213.5283) 0.4410
29 A 1244.69 (1296.5551) 7.7368
30 A 1272.33 (1325.3454) 1.1947
31 A 1305.96 (1360.3719) 5.2794
32 A 1316.16 (1371.0010) 0.7539
33 A 1334.83 (1390.4464) 0.6225
34 A 1347.53 (1403.6793) 0.6270
35 A 1373.60 (1430.8372) 2.5195
36 A 1379.65 (1437.1373) 3.9755
37 A 1386.23 (1443.9899) 3.1402
38 A 1392.57 (1450.5910) 3.5156
39 A 1451.84 (1512.3284) 0.4111
40 A 1458.32 (1519.0784) 0.8331
41 A 1462.51 (1523.4446) 5.4339
42 A 1467.16 (1528.2956) 2.4303
43 A 1468.91 (1530.1127) 0.8796
44 A 1474.58 (1536.0201) 2.3436
45 A 1477.99 (1539.5720) 5.1096
46 A 1481.81 (1543.5475) 15.7597
47 A 1494.13 (1556.3826) 2.6457
48 A 2863.94 (2983.2752) 4.0037
49 A 2879.28 (2999.2538) 25.2957
50 A 2904.21 (3025.2195) 33.7837
51 A 2915.82 (3037.3132) 19.6823
52 A 2921.18 (3042.8952) 52.5975
53 A 2921.83 (3043.5769) 27.4666
54 A 2923.69 (3045.5062) 14.6815
55 A 2958.67 (3081.9478) 16.3922
56 A 2972.44 (3096.2908) 1.0282
57 A 2980.01 (3104.1728) 68.4949
58 A 2981.61 (3105.8450) 50.4368
59 A 2986.57 (3111.0132) 41.4008
60 A 2993.59 (3118.3196) 15.6586
61 A 2999.95 (3124.9458) 73.6245
62 A 3002.84 (3127.9585) 62.0976
63 A 3008.97 (3134.3467) 17.1844
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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