WebMO Job Summary

73048: C14H12O2 benzoin F, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C14H12O2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -691.148985786 Hartree
ZPE 0.224689 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -690.911030 Hartree
Enthalpy -690.910086 Hartree
Free Energy -690.965930 Hartree
Cv 51.836 cal/mol-K
Entropy 117.535 cal/mol-K
Dipole Moment 2.0522 Debye
Server batch (74539)
CPU time 9364.8 sec

Geometry Sequence Energies

Step Energy  
0 -691.100733303  
1 -691.137495543  
2 -691.131456401  
3 -691.134071282  
4 -691.137633925  
5 -691.142268356  
6 -691.142636759  
7 -691.143688125  
8 -691.146561168  
9 -691.147036130  
10 -691.148066031  
11 -691.148361907  
12 -691.148534807  
13 -691.148671733  
14 -691.148813953  
15 -691.148901146  
16 -691.148948481  
17 -691.148968709  
18 -691.148979650  
19 -691.148984294  
20 -691.148985421  
21 -691.148985708  
22 -691.148985786  
23 -691.148985786  
24 -691.148985786  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.93160 0.03107483111
b 0.33738 0.01125378544
c 0.31758 0.01059332854

Partial Charges

Atom Symbol Charge
1 C 0.005930  
2 C 0.372408  
3 C 0.059526  
4 C -0.165773  
5 C -0.140546  
6 C -0.116124  
7 C -0.134373  
8 C -0.151719  
9 H 0.162279  
10 H 0.137317  
11 H 0.137282  
12 H 0.136753  
13 H 0.169797  
14 O -0.473349  
15 C 0.102049  
16 C -0.172603  
17 C -0.133143  
18 C -0.124916  
19 C -0.132200  
20 C -0.175028  
21 H 0.153739  
22 H 0.129547  
23 H 0.129010  
24 H 0.132039  
25 H 0.154111  
26 O -0.630224  
27 H 0.404893  
28 H 0.163319  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 25.8569 1.0998
2 A 32.5226 0.0273
3 A 48.9547 0.1965
4 A 108.7500 3.0292
5 A 148.2412 0.6846
6 A 174.2645 0.4293
7 A 204.8667 3.2077
8 A 250.5367 0.8362
9 A 264.1316 5.9183
10 A 300.5142 168.5854
11 A 376.3092 3.1356
12 A 413.0692 0.0507
13 A 416.3244 1.0808
14 A 421.5571 0.5449
15 A 450.5693 5.3393
16 A 462.1231 1.1524
17 A 509.6195 4.4468
18 A 618.7242 56.8973
19 A 631.6450 1.3043
20 A 634.1564 0.1622
21 A 659.8277 38.2598
22 A 698.4812 7.2834
23 A 712.6507 38.6140
24 A 718.1846 14.6768
25 A 732.9194 47.2695
26 A 779.9771 10.8085
27 A 795.0134 4.9838
28 A 865.3665 4.0863
29 A 867.6416 1.6476
30 A 869.4801 1.2008
31 A 940.6567 1.1226
32 A 958.2708 2.5858
33 A 979.1982 0.0442
34 A 987.3643 0.3859
35 A 999.3845 0.2316
36 A 1010.1311 0.2570
37 A 1017.8647 1.1331
38 A 1019.6116 0.6889
39 A 1043.7803 12.9655
40 A 1058.8799 8.6895
41 A 1067.3047 5.8311
42 A 1093.8850 31.3085
43 A 1115.9969 2.5020
44 A 1129.5358 7.0463
45 A 1189.9654 53.5874
46 A 1193.6511 3.0733
47 A 1194.6070 4.7351
48 A 1213.0165 36.1969
49 A 1218.3804 2.1321
50 A 1238.8931 23.3923
51 A 1275.9314 143.4591
52 A 1328.2419 53.5843
53 A 1351.7945 2.8018
54 A 1361.7249 13.1367
55 A 1367.9259 3.2111
56 A 1370.3144 3.5305
57 A 1413.1667 6.2244
58 A 1494.5526 19.5474
59 A 1498.2571 10.8682
60 A 1538.3750 0.4391
61 A 1544.7803 15.3101
62 A 1635.4025 9.6327
63 A 1643.4290 1.1264
64 A 1656.8930 29.9002
65 A 1663.5687 6.2750
66 A 1751.8887 145.1011
67 A 3021.3493 27.9783
68 A 3181.6576 0.4718
69 A 3185.1298 0.4138
70 A 3190.9114 13.5091
71 A 3197.0722 18.0202
72 A 3201.5952 22.4153
73 A 3208.1751 26.2679
74 A 3210.1737 19.8968
75 A 3226.4155 7.1060
76 A 3232.1156 3.4752
77 A 3256.5564 1.7995
78 A 3756.9280 30.2890
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792