WebMO Job Summary

123288: C4H3O4(-1) malate H-bond C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H3O4(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -455.197061871 Hartree
ZPE 0.067608 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -455.122522 Hartree
Enthalpy -455.121578 Hartree
Free Energy -455.161532 Hartree
Cv 23.859 cal/mol-K
Entropy 84.091 cal/mol-K
Dipole Moment 2.7072 Debye
Server batch (125590)
CPU time 2445.1 sec

Geometry Sequence Energies

Step Energy  
0 -455.167659077  
1 -455.162980756  
2 -455.170003520  
3 -455.168150294  
4 -455.170831415  
5 -455.171396586  
6 -455.171589325  
7 -455.110748526  
8 -455.171594210  
9 -455.170348433  
10 -455.171899995  
11 -455.169100234  
12 -455.172953468  
13 -455.177478169  
14 -455.172297122  
15 -455.178052026  
16 -455.179965240  
17 -455.173510850  
18 -455.180419101  
19 -455.181556701  
20 -455.179249957  
21 -455.182287640  
22 -455.183741436  
23 -455.187131483  
24 -455.184570127  
25 -455.188479422  
26 -455.191255600  
27 -455.194472200  
28 -455.193319353  
29 -455.194983882  
30 -455.196031604  
31 -455.196694627  
32 -455.196585981  
33 -455.196914822  
34 -455.196962196  
35 -455.197004286  
36 -455.197046890  
37 -455.197050018  
38 -455.197057371  
39 -455.197059549  
40 -455.197060583  
41 -455.197061050  
42 -455.197061697  
43 -455.197061871  
44 -455.197061871  
45 -455.197061871  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.48107 0.18282881553
b 1.29021 0.04303677313
c 1.04437 0.03483643341

Partial Charges

Atom Symbol Charge
1 C -0.188115  
2 C -0.198240  
3 C 0.572618  
4 O -0.640888  
5 H 0.458102  
6 O -0.552720  
7 H 0.104091  
8 C 0.577907  
9 O -0.654319  
10 O -0.581577  
11 H 0.103141  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 61.2538 9.8554
2 A 105.9985 1.4424
3 A 261.7733 160.6924
4 A 277.9258 0.0093
5 A 309.4297 4.0366
6 A 402.0238 4.4851
7 A 569.9340 57.3919
8 A 596.1187 4.0329
9 A 635.9093 57.9475
10 A 779.0941 12.4659
11 A 783.5105 0.2107
12 A 863.5458 45.7092
13 A 876.2768 74.5421
14 A 949.1236 8.2611
15 A 1024.1732 0.0545
16 A 1104.6383 76.8583
17 A 1202.8633 343.0445
18 A 1221.5546 35.4970
19 A 1388.9984 143.6846
20 A 1399.8936 82.8732
21 A 1584.5290 1972.8745
22 A 1658.4140 346.7613
23 A 1674.4049 10.9999
24 A 1793.8234 75.1260
25 A 1845.8071 101.2131
26 A 3139.4004 12.7013
27 A 3165.9185 49.1724
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN