WebMO Job Summary

172: C10H7O3Mo, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/genecp OPT FREQ Geom=Connectivity
Stoichiometry C10H7MoO3(1+)
Symmetry C1
RB3LYP Energy -678.170498182 Hartree
ZPE 0.144577 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -678.013282 Hartree
Enthalpy -678.012338 Hartree
Free Energy -678.065027 Hartree
Cv 47.879 cal/mol-K
Entropy 110.892 cal/mol-K
Dipole Moment 6.3326 Debye
Server localhost (386)
CPU time 5341.2 sec

Geometry Sequence Energies

Step Energy  
0 -677.439003224  
1 -677.578276915  
2 -677.731348735  
3 -677.822100469  
4 -677.910440971  
5 -678.018483846  
6 -678.079401648  
7 -678.120741346  
8 -678.137155827  
9 -678.152414978  
10 -678.163322005  
11 -678.167725125  
12 -678.168610237  
13 -678.170085186  
14 -678.170134522  
15 -678.170392084  
16 -678.170452654  
17 -678.170470957  
18 -678.170490474  
19 -678.170495685  
20 -678.170497856  
21 -678.170498182  
22 -678.170498182  
23 -678.170498182  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.74860 0.02497060817
b 0.58414 0.01948481306
c 0.58101 0.01938040750

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -2.1505 0.1555
2 A 83.5008 0.3633
3 A 85.8012 0.4765
4 A 102.1416 1.0409
5 A 108.9088 0.0558
6 A 109.3438 0.1083
7 A 249.1552 5.9316
8 A 254.7849 24.6952
9 A 266.3260 10.4622
10 A 270.5954 13.8392
11 A 317.2652 0.1313
12 A 369.8982 0.3127
13 A 418.1732 5.9728
14 A 421.2154 4.5245
15 A 436.5325 38.2634
16 A 438.4740 0.4879
17 A 478.8031 2.5493
18 A 481.4772 28.8121
19 A 483.7627 30.5642
20 A 524.4079 29.6479
21 A 532.6715 23.3124
22 A 541.7856 5.4025
23 A 544.1595 9.2765
24 A 587.1019 84.8272
25 A 793.8382 63.9788
26 A 860.7472 8.4009
27 A 896.6111 1.8047
28 A 898.2302 1.9266
29 A 899.9812 0.2906
30 A 903.2375 0.2090
31 A 973.0742 0.0287
32 A 973.3864 0.0003
33 A 980.8347 0.6809
34 A 992.2370 0.7832
35 A 1020.2778 0.2595
36 A 1023.6284 0.4858
37 A 1222.5055 0.2888
38 A 1230.9090 0.3067
39 A 1310.0837 0.5596
40 A 1311.0129 0.7756
41 A 1423.6954 0.0005
42 A 1478.7949 26.5875
43 A 1479.5903 26.1427
44 A 1495.0485 0.0017
45 A 1499.6908 0.5453
46 A 1540.7115 0.0325
47 A 1563.1289 0.0061
48 A 1970.4901 694.1219
49 A 1974.2757 693.8682
50 A 2018.2206 1129.9039
51 A 3218.4489 0.0122
52 A 3218.5809 0.2594
53 A 3224.7213 0.0129
54 A 3229.1249 0.0487
55 A 3241.1151 2.0084
56 A 3241.4634 1.9627
57 A 3248.0165 0.1544
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN