WebMO Job Summary

385038: C8H8O2 3-hydroxyacetophenone conformer 4, 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 C8H8O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -460.260336721 Hartree
ZPE 0.141143 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -460.110055 Hartree
Enthalpy -460.109110 Hartree
Free Energy -460.153660 Hartree
Cv 34.555 cal/mol-K
Entropy 93.762 cal/mol-K
Dipole Moment 3.1226 Debye
Server class (386621)
CPU time 4215.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -460.256823419  
1 -460.260078872  
2 -460.260323592  
3 -460.260336119  
4 -460.260336721  
5 -460.260336721  
6 -460.260336721  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.55513 0.08522996266
b 0.94928 0.03166457243
c 0.69512 0.02318670739

Partial Charges

Atom Symbol Charge
1 C -0.500742  
2 C 0.359633  
3 C 0.880450  
4 C -0.793127  
5 C -0.071734  
6 C 0.162853  
7 C -0.248079  
8 C 0.007791  
9 H 0.125165  
10 H 0.091834  
11 H 0.100303  
12 O -0.438484  
13 H 0.273498  
14 H 0.080756  
15 O -0.459134  
16 H 0.152816  
17 H 0.138100  
18 H 0.138100  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 47.5192 3.8318
2 A" 145.6744 0.5658
3 A" 154.1961 0.0005
4 A' 189.3093 3.2293
5 A" 233.3455 2.0117
6 A" 297.8043 101.4325
7 A' 363.8213 1.0532
8 A' 383.3129 12.5569
9 A" 432.2417 3.6076
10 A' 485.5567 5.7910
11 A" 506.9252 7.3811
12 A' 537.7553 1.9053
13 A' 610.3073 23.5496
14 A" 635.1312 0.0238
15 A" 694.0541 22.9111
16 A' 718.3766 7.3849
17 A" 810.4281 27.4091
18 A" 861.7345 20.9927
19 A' 915.4818 19.6576
20 A" 925.8040 0.0379
21 A' 957.9342 32.3645
22 A" 994.1839 0.6939
23 A' 1016.8017 3.7456
24 A" 1046.4243 0.8184
25 A' 1092.5667 2.7496
26 A' 1103.2140 9.9718
27 A' 1182.0122 23.8251
28 A' 1195.1379 146.1455
29 A' 1231.7077 116.3400
30 A' 1305.5527 210.7677
31 A' 1346.2202 3.6504
32 A' 1352.3984 18.2865
33 A' 1387.1456 45.0453
34 A' 1471.3984 12.3677
35 A' 1476.4963 72.9064
36 A" 1480.7561 10.7693
37 A' 1530.3822 5.2047
38 A' 1633.5919 74.9213
39 A' 1636.7044 23.2794
40 A' 1740.7369 203.5022
41 A' 3031.8733 3.2711
42 A" 3086.9442 7.3431
43 A' 3140.2266 10.1000
44 A' 3165.9146 10.2049
45 A' 3172.8715 6.1436
46 A' 3192.4745 3.7452
47 A' 3206.8263 3.4519
48 A' 3827.2498 59.7194
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH