WebMO Job Summary

199547: C6H18NSi2(-1) bis-trimethylsilane amide C2v, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C6H18NSi2(1-)
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -873.52778241 Hartree
ZPE 0.223038 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -873.288025 Hartree
Enthalpy -873.287081 Hartree
Free Energy -873.348649 Hartree
Cv 58.731 cal/mol-K
Entropy 129.581 cal/mol-K
Dipole Moment 1.0072 Debye
Server class (200601)
CPU time 3650.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -873.527758701  
1 -873.527780491  
2 -873.527781638  
3 -873.527782028  
4 -873.527782163  
5 -873.527782261  
6 -873.527782340  
7 -873.527782410  
8 -873.527782410  
9 -873.527782410  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.63458 0.05452371987
b 0.61355 0.02046582506
c 0.61210 0.02041745827

Partial Charges

Atom Symbol Charge
1 Si 1.560002  
2 C -0.733892  
3 H 0.105543  
4 H 0.100265  
5 H 0.081445  
6 C -0.733892  
7 H 0.105543  
8 H 0.081445  
9 H 0.100265  
10 C -0.671830  
11 H 0.099237  
12 H 0.099237  
13 H 0.081672  
14 N -1.550079  
15 Si 1.560002  
16 C -0.671830  
17 H 0.099237  
18 H 0.099237  
19 H 0.081672  
20 C -0.733892  
21 H 0.100265  
22 H 0.081445  
23 H 0.105543  
24 C -0.733892  
25 H 0.100265  
26 H 0.105543  
27 H 0.081445  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 13.1771 0.0000
2 B1 28.8282 3.0032
3 A1 48.7023 1.4530
4 A2 139.4821 0.0000
5 B1 141.7486 0.0013
6 A2 158.8273 0.0000
7 B2 160.9759 0.0408
8 B1 167.0255 0.0001
9 A1 168.1455 0.0007
10 A2 175.2232 0.0000
11 B2 177.1909 0.4211
12 A1 184.8419 0.1114
13 B1 202.6990 0.2180
14 A1 208.6283 0.7096
15 B2 242.5326 11.9894
16 A2 246.0192 0.0000
17 B2 254.8671 3.5218
18 A1 316.2969 19.9536
19 B1 318.8138 34.6812
20 A1 500.9477 3.4096
21 B2 576.7881 45.9913
22 A2 620.0217 0.0000
23 B1 624.2182 76.8685
24 B2 629.8561 6.2102
25 A1 632.5140 70.8076
26 B1 661.3462 0.0011
27 A2 661.4070 0.0000
28 A1 670.0528 4.2923
29 A2 746.8828 0.0000
30 B1 753.7023 57.3775
31 B2 755.6713 7.2832
32 A1 756.6967 49.2126
33 B2 826.8951 3.5221
34 A2 828.5937 0.0000
35 B1 830.9825 126.4318
36 A1 832.8971 128.7297
37 B2 838.1091 199.0168
38 A1 904.3408 16.7722
39 B2 1242.8237 390.6247
40 A2 1246.6108 0.0000
41 B2 1247.9797 5.9777
42 B1 1248.1053 93.0739
43 A1 1248.5199 92.2119
44 A1 1257.8509 1.3915
45 B2 1263.7821 665.3532
46 A2 1449.2809 0.0000
47 B1 1450.9620 0.1256
48 A2 1455.0060 0.0000
49 B2 1456.2058 0.3062
50 B1 1458.6477 0.7618
51 A1 1458.6842 0.0743
52 A2 1461.2599 0.0000
53 B2 1461.3221 0.0002
54 B1 1463.2763 5.1751
55 A1 1464.9403 8.8023
56 B2 1472.9252 5.5125
57 A1 1476.8987 0.4399
58 A2 2984.8242 0.0000
59 B1 2984.9731 75.4833
60 B2 2986.6322 7.2772
61 A1 2986.8289 79.7250
62 B2 2991.6028 129.8608
63 A1 2992.8507 0.0011
64 A2 3046.6100 0.0000
65 B1 3047.8695 10.2043
66 B2 3048.9274 53.8950
67 A1 3049.7881 11.1945
68 B2 3054.8867 251.4403
69 A1 3055.6746 11.4406
70 A2 3061.2532 0.0000
71 B1 3061.9134 7.1061
72 B2 3062.6547 0.1422
73 A1 3064.1563 104.5835
74 A2 3064.7627 0.0000
75 B1 3065.1695 108.0103
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945