WebMO Job Summary

514864: C5H12 neopentane 0ยบ, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry C5H12
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -197.762907526 Hartree
ZPE 0.161380 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -197.595445 Hartree
Enthalpy -197.594501 Hartree
Free Energy -197.630250 Hartree
Cv 22.732 cal/mol-K
Entropy 75.239 cal/mol-K
Dipole Moment 0.1092 Debye
Server batch (527904)
CPU time 1574.3 sec

Geometry Sequence Energies

Step Energy  
0 -197.759599527  
1 -197.760352158  
2 -197.762615735  
3 -197.762838564  
4 -197.762908058  
5 -197.762908319  
6 -197.762907767  
7 -197.762904219  
8 -197.762905580  
9 -197.762906805  
10 -197.762907492  
11 -197.762907526  
12 -197.762907526  
13 -197.762907526  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.76455 0.22564110002
b 3.49340 0.11652728102
c 2.67452 0.08921238439

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -135.9539 0.0092
2 A 236.1682 0.0009
3 A 273.0653 0.0098
4 A 286.8220 0.0194
5 A 297.7753 0.0360
6 A 373.0446 0.0120
7 A 392.4634 0.1344
8 A 493.8130 0.8389
9 A 743.9180 1.5961
10 A 779.1921 1.0606
11 A 914.2740 0.3353
12 A 934.0304 0.7990
13 A 971.8095 0.3778
14 A 1026.5750 1.8584
15 A 1054.9700 2.1191
16 A 1065.7259 1.2101
17 A 1162.1620 4.5818
18 A 1197.7081 0.5058
19 A 1217.6699 0.5615
20 A 1332.8516 0.2628
21 A 1369.0591 6.8012
22 A 1379.0701 3.5100
23 A 1396.6404 1.3300
24 A 1428.7136 3.3881
25 A 1441.5794 2.5219
26 A 1452.0139 2.8102
27 A 1516.2617 1.5264
28 A 1520.9217 0.8607
29 A 1526.1049 0.8914
30 A 1530.6154 2.5934
31 A 1533.3015 7.4039
32 A 1544.9005 10.9356
33 A 1548.5323 3.1837
34 A 3015.4233 14.7348
35 A 3031.8332 19.7730
36 A 3035.7512 48.3491
37 A 3043.5643 11.6152
38 A 3051.1434 25.6046
39 A 3064.0724 27.3928
40 A 3096.3883 19.0384
41 A 3103.7899 24.8600
42 A 3106.8301 86.2886
43 A 3110.5296 33.3369
44 A 3112.8101 14.8858
45 A 3123.5898 82.8504
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937.