WebMO Job Summary

124477: 1.Naphthalene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C10H8
Symmetry D2H
Basis 6-311+G(2d,p)
RB3LYP Energy -385.999679744 Hartree
ZPE 0.146814 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -385.846028 Hartree
Enthalpy -385.845084 Hartree
Free Energy -385.882781 Hartree
Cv 28.958 cal/mol-K
Entropy 79.340 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (126916)
CPU time 2438.6 sec

Geometry Sequence Energies

Step Energy  
0 -385.999410692  
1 -385.999672395  
2 -385.999679743  
3 -385.999679744  
4 -385.999679744  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.13713 0.10464339300
b 1.23776 0.04128722945
c 0.88757 0.02960614840

Partial Charges

Atom Symbol Charge
1 C -0.166675  
2 C -0.166675  
3 C -0.151550  
4 C 0.298020  
5 C 0.298020  
6 C -0.151550  
7 H 0.085543  
8 C -0.151550  
9 C -0.166675  
10 C -0.166675  
11 C -0.151550  
12 H 0.085543  
13 H 0.083672  
14 H 0.083672  
15 H 0.085543  
16 H 0.085543  
17 H 0.083672  
18 H 0.083672  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B3U 171.9907 2.7285
2 AU 184.9309 0.0000
3 B1U 365.7348 1.5309
4 B1G 395.5428 0.0000
5 B2G 476.2162 0.0000
6 B3U 486.9915 22.5569
7 B3G 519.9688 0.0000
8 AG 520.0220 0.0000
9 AU 635.3404 0.0000
10 B2U 637.5004 3.3234
11 B1G 724.8709 0.0000
12 AG 772.7572 0.0000
13 B2G 779.6661 0.0000
14 B3U 794.7996 118.9381
15 B1U 810.8334 0.2320
16 AU 845.6586 0.0000
17 B2G 893.4147 0.0000
18 B1G 954.9971 0.0000
19 B3G 955.9432 0.0000
20 B3U 974.3188 4.2333
21 AU 985.3202 0.0000
22 B2G 990.3790 0.0000
23 B2U 1033.8629 8.6566
24 AG 1044.7425 0.0000
25 B1U 1153.6302 4.8646
26 B2U 1168.1843 0.8176
27 B3G 1172.5113 0.0000
28 AG 1188.0569 0.0000
29 B2U 1230.9483 0.5449
30 B3G 1273.9037 0.0000
31 B1U 1290.1049 6.4898
32 B2U 1388.8853 0.5547
33 AG 1390.3447 0.0000
34 B1U 1424.3424 4.0607
35 B3G 1494.1282 0.0000
36 AG 1495.7120 0.0000
37 B2U 1549.0383 8.2291
38 AG 1609.4365 0.0000
39 B1U 1637.0807 3.0439
40 B3G 1665.9346 0.0000
41 B3G 3155.8083 0.0000
42 B1U 3157.5642 4.8543
43 B2U 3159.7440 0.8347
44 AG 3163.0834 0.0000
45 B3G 3173.1595 0.0000
46 B1U 3174.4422 52.1682
47 B2U 3185.4976 38.0092
48 AG 3186.4665 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1