WebMO Job Summary

609278: C7H3O3N3FCl, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H3ClFN3O3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1218.26012531 Hartree
ZPE 0.102961 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1218.144299 Hartree
Enthalpy -1218.143355 Hartree
Free Energy -1218.199580 Hartree
Cv 45.598 cal/mol-K
Entropy 118.336 cal/mol-K
Dipole Moment 5.5899 Debye
Server default (2753891)
CPU time 10760.3 sec

Geometry Sequence Energies

Step Energy  
0 -1218.01181198  
1 -1218.06269786  
2 -1218.08472899  
3 -1218.11404242  
4 -1218.12248086  
5 -1218.12677572  
6 -1218.13245685  
7 -1218.14348568  
8 -1218.15364196  
9 -1218.16260179  
10 -1218.17351639  
11 -1218.16992350  
12 -1218.18060489  
13 -1218.18400178  
14 -1218.18494707  
15 -1218.18572474  
16 -1218.18593736  
17 -1218.18629935  
18 -1218.18992268  
19 -1218.21522036  
20 -1218.15709623  
21 -1218.24102909  
22 -1218.24191330  
23 -1218.25158486  
24 -1218.25466776  
25 -1218.25695018  
26 -1218.25771543  
27 -1218.25733600  
28 -1218.25858706  
29 -1218.25967824  
30 -1218.25993595  
31 -1218.26006427  
32 -1218.26009322  
33 -1218.26011919  
34 -1218.26012445  
35 -1218.26012531  
36 -1218.26012531  
37 -1218.26012531  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.63975 0.05469617251
b 0.21781 0.00726535956
c 0.21239 0.00708456782

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 21.2218 0.5448
2 A 39.9664 0.5148
3 A 64.7428 0.7856
4 A 68.8218 1.1455
5 A 94.4870 1.1842
6 A 167.0560 0.5334
7 A 171.1686 0.4370
8 A 206.5792 0.4729
9 A 245.5954 1.5909
10 A 282.7283 1.8272
11 A 372.9160 13.4757
12 A 391.9878 0.2102
13 A 416.7121 1.7945
14 A 438.3034 3.5992
15 A 481.8834 0.7294
16 A 508.1899 5.2632
17 A 558.3023 4.0245
18 A 566.5453 2.2478
19 A 591.7962 2.4641
20 A 668.2192 35.8903
21 A 685.0591 30.3178
22 A 729.1670 2.4125
23 A 758.1081 19.7856
24 A 761.1107 34.4871
25 A 807.4587 60.0857
26 A 873.5324 21.6551
27 A 910.1226 110.0683
28 A 928.7899 0.5613
29 A 948.5278 0.7650
30 A 1008.5157 305.2237
31 A 1045.8874 0.8369
32 A 1089.7376 106.9960
33 A 1102.4501 20.5665
34 A 1190.8938 173.7698
35 A 1214.1228 71.8367
36 A 1247.3977 264.3283
37 A 1300.5003 210.9162
38 A 1359.3723 142.4898
39 A 1399.2548 528.0432
40 A 1421.2077 24.1987
41 A 1549.4810 81.8779
42 A 1603.8374 74.1571
43 A 1635.9150 186.7974
44 A 1678.2949 151.9844
45 A 1736.8421 744.6447
46 A 3264.6253 0.8640
47 A 3288.4935 0.6899
48 A 3298.8620 5.3571
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4.