WebMO Job Summary

324319: 1-Phenylethanone, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H8O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -384.895990917 Hartree
ZPE 0.138447 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -384.749735 Hartree
Enthalpy -384.748791 Hartree
Free Energy -384.790251 Hartree
Cv 29.532 cal/mol-K
Entropy 87.259 cal/mol-K
Dipole Moment 2.9968 Debye
Server batch (332073)
CPU time 473.3 sec

Geometry Sequence Energies

Step Energy  
0 -384.886201167  
1 -384.895743641  
2 -384.895982718  
3 -384.895990720  
4 -384.895990917  
5 -384.895990917  
6 -384.895990917  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.68068 0.12277426939
b 1.21053 0.04037893442
c 0.91613 0.03055880745

Partial Charges

Atom Symbol Charge
1 C -0.543375  
2 C 0.407866  
3 C 0.076560  
4 C -0.158644  
5 C -0.130783  
6 C -0.120043  
7 C -0.132182  
8 C -0.182367  
9 H 0.134814  
10 H 0.135916  
11 H 0.137783  
12 H 0.138506  
13 H 0.164966  
14 O -0.452179  
15 H 0.181751  
16 H 0.170706  
17 H 0.170706  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 65.2233 3.2321
2 A" 155.0912 0.0808
3 A" 162.8376 0.2029
4 A' 217.7551 4.7709
5 A' 365.7056 0.8196
6 A" 416.1552 0.0028
7 A" 431.8887 0.0043
8 A' 466.1725 0.7059
9 A' 594.8419 25.7901
10 A" 603.7022 8.6590
11 A' 632.1439 1.0410
12 A" 707.1081 25.8158
13 A' 743.5069 0.5133
14 A" 779.5487 29.4411
15 A" 867.4544 0.1452
16 A" 945.7134 2.1213
17 A' 966.0172 30.8241
18 A" 984.8746 0.3392
19 A" 1009.5394 0.3992
20 A' 1019.0219 0.7976
21 A' 1053.2282 3.3902
22 A" 1057.0900 1.4240
23 A' 1100.8563 1.1489
24 A' 1116.0715 5.1042
25 A' 1194.0614 0.5738
26 A' 1211.9591 14.1264
27 A' 1290.3398 185.2151
28 A' 1351.1146 5.9593
29 A' 1368.3485 2.7532
30 A' 1410.5496 43.0150
31 A' 1495.5751 18.0842
32 A' 1498.8256 8.9794
33 A" 1508.0961 9.4327
34 A' 1540.2372 0.8318
35 A' 1639.1155 8.0311
36 A' 1658.8940 20.2513
37 A' 1779.1564 160.9082
38 A' 3053.4067 2.8600
39 A" 3112.7282 10.0518
40 A' 3169.7859 11.9217
41 A' 3185.2768 0.0825
42 A' 3195.6137 10.1409
43 A' 3205.6204 27.4439
44 A' 3214.5860 14.8642
45 A' 3226.5879 5.3458
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST