WebMO Job Summary

391049: C4H12O2 ethanol dimer, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry C4H12O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -310.222153993 Hartree
ZPE 0.161463 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -310.050624 Hartree
Enthalpy -310.049680 Hartree
Free Energy -310.097967 Hartree
Cv 31.756 cal/mol-K
Entropy 101.628 cal/mol-K
Dipole Moment 2.7516 Debye
Server class (392627)
CPU time 6250.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -309.742740930  
1 -310.005819596  
2 -310.198624293  
3 -310.210035682  
4 -310.216297677  
5 -310.217348003  
6 -310.216600961  
7 -310.217896328  
8 -310.218295909  
9 -310.219347331  
10 -310.220394050  
11 -310.221507259  
12 -310.221826971  
13 -310.221944926  
14 -310.222058633  
15 -310.222103968  
16 -310.222123876  
17 -310.222135966  
18 -310.222141959  
19 -310.222146372  
20 -310.222149052  
21 -310.222150651  
22 -310.222152249  
23 -310.222153217  
24 -310.222153743  
25 -310.222153899  
26 -310.222153961  
27 -310.222153993  
28 -310.222153993  
29 -310.222153993  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.32612 0.21101664939
b 1.17231 0.03910405244
c 1.06700 0.03559128896

Partial Charges

Atom Symbol Charge
1 C 0.005511  
2 O -0.545973  
3 H 0.414878  
4 C -0.372381  
5 H 0.114069  
6 H 0.108428  
7 H 0.118601  
8 H 0.084707  
9 H 0.088853  
10 O -0.508733  
11 C -0.006432  
12 C -0.381909  
13 H 0.117428  
14 H 0.127137  
15 H 0.146181  
16 H 0.108932  
17 H 0.101386  
18 H 0.279313  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 32.3311 0.3712
2 A 37.8455 5.3354
3 A 44.8892 5.3274
4 A 82.1908 3.7711
5 A 85.7089 3.2391
6 A 164.9192 4.2224
7 A 252.2812 1.0496
8 A 262.3619 4.3210
9 A 335.1102 104.1705
10 A 422.1739 2.3346
11 A 435.4514 6.6795
12 A 711.7124 114.8760
13 A 818.4778 0.1570
14 A 826.9024 0.3438
15 A 889.6296 21.9036
16 A 900.0320 11.0037
17 A 1034.9944 92.3118
18 A 1053.4010 58.7736
19 A 1085.5897 15.6261
20 A 1114.9077 27.8885
21 A 1179.7145 3.1524
22 A 1181.1424 3.5125
23 A 1269.9977 80.6425
24 A 1299.0395 0.5891
25 A 1303.2388 0.1471
26 A 1334.1816 51.7374
27 A 1403.9193 4.6164
28 A 1408.3184 2.3013
29 A 1446.6601 7.7222
30 A 1473.5653 7.1042
31 A 1482.8823 6.0743
32 A 1486.9374 6.5964
33 A 1500.2550 3.0408
34 A 1506.1758 5.1346
35 A 1524.1857 0.7688
36 A 1527.3327 2.3166
37 A 2966.6122 64.5200
38 A 2987.1079 56.8008
39 A 3004.2836 60.1303
40 A 3028.7682 23.6703
41 A 3035.0616 15.8945
42 A 3037.1576 29.6882
43 A 3092.3063 33.5319
44 A 3096.9069 36.2568
45 A 3101.0440 25.9875
46 A 3110.7850 18.4868
47 A 3660.9949 539.6158
48 A 3834.5594 40.4206
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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