WebMO Job Summary

379103: C6H10Br2 (S,S)-1,2-dibromocyclohexane, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H10Br2
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -5378.09511882 Hartree
ZPE 0.151507 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -5377.935253 Hartree
Enthalpy -5377.934308 Hartree
Free Energy -5377.978215 Hartree
Cv 30.719 cal/mol-K
Entropy 92.409 cal/mol-K
Dipole Moment 3.6615 Debye
Server batch (390287)
CPU time 839.6 sec

Geometry Sequence Energies

Step Energy  
0 -5378.09132947  
1 -5378.09486483  
2 -5378.09507952  
3 -5378.09502564  
4 -5378.09512858  
5 -5378.09511882  
6 -5378.09511882  
7 -5378.09511882  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.88750 0.02960381345
b 0.83624 0.02789396390
c 0.44580 0.01487028736

Partial Charges

Atom Symbol Charge
1 C -0.267948  
2 C -0.270895  
3 C -0.270895  
4 C -0.267948  
5 C -0.125719  
6 C -0.125719  
7 Br -0.135508  
8 H 0.189805  
9 H 0.189805  
10 Br -0.135508  
11 H 0.156140  
12 H 0.165133  
13 H 0.140388  
14 H 0.148604  
15 H 0.140388  
16 H 0.148604  
17 H 0.156140  
18 H 0.165133  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 88.7501 0.0862
2 A 120.2500 0.0091
3 B 162.2463 0.5617
4 B 218.8097 1.0875
5 B 302.8837 2.9634
6 A 303.6353 7.4067
7 A 323.0653 0.1107
8 B 338.0690 0.6968
9 A 443.8040 1.1767
10 B 496.7409 3.5329
11 A 684.9809 27.2412
12 B 699.3937 22.6883
13 A 819.4576 5.0799
14 A 852.4464 4.3178
15 B 885.7290 0.2475
16 A 911.9136 7.9789
17 B 949.2658 0.1629
18 B 993.0980 17.7130
19 B 1056.5923 0.3966
20 A 1067.2446 0.9277
21 A 1097.9886 0.0005
22 A 1110.4788 0.3567
23 B 1144.6680 4.4320
24 B 1186.4999 36.6411
25 A 1230.1753 22.1487
26 A 1240.4935 7.1442
27 B 1291.5850 5.4904
28 A 1310.0669 7.6115
29 B 1324.1657 1.7726
30 B 1377.1580 0.1874
31 A 1379.7004 0.2086
32 B 1387.9483 4.2599
33 A 1389.8942 4.6861
34 A 1401.3237 1.9845
35 A 1513.8295 0.8646
36 B 1516.0637 2.6635
37 B 1520.1740 13.5313
38 A 1532.2726 0.9334
39 A 3033.5006 16.5503
40 B 3038.1783 29.4923
41 B 3055.7671 16.1461
42 A 3056.4597 0.7656
43 A 3085.3109 41.8785
44 B 3089.2728 44.6723
45 A 3106.5856 0.0823
46 B 3107.1074 29.7101
47 A 3122.4859 1.6614
48 B 3136.3952 16.7305
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS')