WebMO Job Summary

32: trop mo co3 opt=tight, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/genecp OPT=tight FREQ Geom=Connectivity pseudo=read
Stoichiometry C10H7MoO3(1+)
Symmetry C1
RB3LYP Energy -678.283108449 Hartree
ZPE 0.145189 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -678.124260 Hartree
Enthalpy -678.123316 Hartree
Free Energy -678.180556 Hartree
Cv 50.075 cal/mol-K
Entropy 120.473 cal/mol-K
Dipole Moment 4.9361 Debye
Server localhost (1959)
CPU time 3699.4 sec

Geometry Sequence Energies

Step Energy  
0 -678.283105309  
1 -678.283101381  
2 -678.283104954  
3 -678.283105365  
4 -678.283103497  
5 -678.283105709  
6 -678.283105885  
7 -678.283106076  
8 -678.283106255  
9 -678.283106823  
10 -678.283106885  
11 -678.283106806  
12 -678.283103550  
13 -678.283107331  
14 -678.283107712  
15 -678.283107649  
16 -678.283107197  
17 -678.283107095  
18 -678.283107937  
19 -678.283108326  
20 -678.283108379  
21 -678.283108115  
22 -678.283108369  
23 -678.283108447  
24 -678.283108448  
25 -678.283108449  
26 -678.283108449  
27 -678.283108449  
28 -678.283108449  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.75012 0.02502130991
b 0.58917 0.01965259580
c 0.58662 0.01956753695

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 5.8701 0.1133
2 A 79.5211 0.2217
3 A 81.2084 0.3039
4 A 95.7506 0.4614
5 A 106.5744 0.0003
6 A 106.6716 0.0020
7 A 261.5261 6.6189
8 A 269.8060 22.4723
9 A 277.4675 9.7242
10 A 283.5480 8.9150
11 A 319.9686 0.2765
12 A 350.9663 0.3400
13 A 389.9316 8.3447
14 A 392.4713 7.8108
15 A 403.1128 46.5833
16 A 445.3343 0.2986
17 A 476.9194 28.5035
18 A 479.7093 29.2002
19 A 487.8561 2.6514
20 A 509.0593 31.6443
21 A 517.5229 27.7154
22 A 542.0258 1.9160
23 A 543.9700 2.0860
24 A 576.8025 79.5211
25 A 800.8232 45.9125
26 A 872.6103 4.3120
27 A 892.3651 2.4098
28 A 893.1618 2.5042
29 A 905.2447 0.1354
30 A 908.1035 0.1167
31 A 975.7488 1.0157
32 A 983.1379 0.0188
33 A 983.6866 0.1175
34 A 986.3531 1.1588
35 A 1007.6691 0.0789
36 A 1010.2526 0.1341
37 A 1214.0919 0.1651
38 A 1222.1627 0.1366
39 A 1294.1568 0.5915
40 A 1295.3692 0.6306
41 A 1418.4996 0.0016
42 A 1487.9711 14.7755
43 A 1489.2692 14.3948
44 A 1500.9646 0.0068
45 A 1504.9389 0.2470
46 A 1558.9245 0.0000
47 A 1581.3928 0.0345
48 A 2125.0530 597.3470
49 A 2128.5924 594.7869
50 A 2162.7521 1017.6194
51 A 3206.2641 0.4456
52 A 3207.1003 0.0574
53 A 3210.4416 0.0627
54 A 3216.6060 0.3920
55 A 3225.6481 3.5166
56 A 3226.8271 3.2720
57 A 3230.6423 0.6210
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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