WebMO Job Summary

147373: anti-staggered, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C6H13Br
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2808.19068574 Hartree
ZPE 0.180621 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2808.000709 Hartree
Enthalpy -2807.999765 Hartree
Free Energy -2808.045102 Hartree
Cv 33.438 cal/mol-K
Entropy 95.421 cal/mol-K
Dipole Moment 2.2695 Debye
Server class (148267)
CPU time 1256.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2807.87908907  
1 -2808.05067342  
2 -2808.15346415  
3 -2808.18518824  
4 -2808.18914853  
5 -2808.18973734  
6 -2808.18969713  
7 -2808.18989713  
8 -2808.19001905  
9 -2808.19024788  
10 -2808.19043902  
11 -2808.19058434  
12 -2808.19067436  
13 -2808.19068380  
14 -2808.19068558  
15 -2808.19068567  
16 -2808.19068574  
17 -2808.19068574  
18 -2808.19068574  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.22679 0.07427771915
b 1.17055 0.03904534516
c 0.85342 0.02846702701

Partial Charges

Atom Symbol Charge
1 C -0.113907  
2 C -0.069887  
3 H 0.137314  
4 C -0.259065  
5 C -0.458064  
6 H 0.141050  
7 H 0.147644  
8 H 0.156138  
9 H 0.129006  
10 H 0.160241  
11 C -0.463704  
12 H 0.152578  
13 H 0.151284  
14 H 0.147904  
15 C -0.447172  
16 H 0.155316  
17 H 0.169984  
18 H 0.163687  
19 Br -0.176597  
20 H 0.176248  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 51.27 (53.4109) 0.4395
2 A 91.19 (94.9914) 0.0650
3 A 182.83 (190.4431) 0.6426
4 A 199.26 (207.5661) 0.0207
5 A 223.37 (232.6757) 0.3585
6 A 232.63 (242.3216) 1.1115
7 A 247.04 (257.3384) 0.6826
8 A 296.07 (308.4037) 3.6322
9 A 328.63 (342.3222) 0.1628
10 A 359.58 (374.5652) 0.2649
11 A 397.47 (414.0310) 0.7721
12 A 523.34 (545.1428) 5.4383
13 A 596.27 (621.1170) 19.3705
14 A 750.20 (781.4569) 5.6807
15 A 758.38 (789.9824) 4.7119
16 A 855.60 (891.2489) 4.2056
17 A 921.80 (960.2112) 1.6781
18 A 952.33 (992.0078) 4.3899
19 A 969.33 (1009.7217) 1.4617
20 A 996.08 (1037.5825) 9.0457
21 A 1008.38 (1050.3908) 5.0670
22 A 1053.06 (1096.9334) 1.1371
23 A 1108.19 (1154.3608) 14.6265
24 A 1111.31 (1157.6178) 1.8182
25 A 1149.68 (1197.5874) 7.2754
26 A 1188.64 (1238.1646) 42.6055
27 A 1260.28 (1312.7932) 1.6409
28 A 1278.96 (1332.2457) 1.1942
29 A 1301.55 (1355.7863) 0.4711
30 A 1338.32 (1394.0822) 1.2557
31 A 1356.79 (1413.3193) 1.2631
32 A 1379.19 (1436.6571) 2.4573
33 A 1384.84 (1442.5376) 5.2405
34 A 1386.52 (1444.2916) 9.0881
35 A 1456.77 (1517.4697) 5.3472
36 A 1457.61 (1518.3403) 3.8116
37 A 1463.47 (1524.4515) 8.8032
38 A 1467.62 (1528.7726) 7.9911
39 A 1473.16 (1534.5405) 2.4857
40 A 1477.87 (1539.4443) 5.1422
41 A 1483.18 (1544.9766) 2.5778
42 A 2908.02 (3029.1907) 11.1163
43 A 2924.46 (3046.3140) 31.3256
44 A 2926.69 (3048.6305) 15.5833
45 A 2930.87 (3052.9885) 19.3170
46 A 2935.16 (3057.4606) 23.1473
47 A 2972.38 (3096.2253) 2.3797
48 A 2988.21 (3112.7228) 10.0574
49 A 2988.99 (3113.5346) 26.4996
50 A 2992.67 (3117.3685) 37.6315
51 A 2996.20 (3121.0462) 46.4649
52 A 3002.12 (3127.2034) 32.5417
53 A 3007.20 (3132.4986) 20.1332
54 A 3021.14 (3147.0181) 18.6030
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE