WebMO Job Summary

417763: C10H16 (R)-limonene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C10H16
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -390.676929941 Hartree
ZPE 0.236227 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -390.429972 Hartree
Enthalpy -390.429028 Hartree
Free Energy -390.476713 Hartree
Cv 41.138 cal/mol-K
Entropy 100.362 cal/mol-K
Dipole Moment 0.5389 Debye
Server batch (428929)
CPU time 4054.6 sec

Geometry Sequence Energies

Step Energy  
0 -390.673082240  
1 -390.676780338  
2 -390.676898529  
3 -390.676923025  
4 -390.676927529  
5 -390.676929186  
6 -390.676929704  
7 -390.676929903  
8 -390.676929941  
9 -390.676929941  
10 -390.676929941  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.05199 0.10180342829
b 0.70933 0.02366070196
c 0.67176 0.02240750166

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 51.4219 0.0770
2 A 73.5505 0.0073
3 A 167.4885 0.1610
4 A 181.0176 0.2942
5 A 182.9684 0.4208
6 A 197.6421 0.1378
7 A 256.2889 0.7304
8 A 289.7532 1.3222
9 A 326.0996 0.4375
10 A 340.3519 0.5657
11 A 436.2227 1.4918
12 A 474.9885 1.9562
13 A 496.0882 0.7457
14 A 530.5716 1.7784
15 A 551.4825 2.9554
16 A 646.7110 0.9342
17 A 736.9968 0.1089
18 A 767.4977 0.5680
19 A 805.6718 3.1048
20 A 824.4616 4.5747
21 A 894.8436 0.1253
22 A 923.1870 34.9809
23 A 931.7933 4.4108
24 A 940.6644 2.8887
25 A 980.1044 1.8404
26 A 1009.6444 0.1413
27 A 1033.8530 2.7199
28 A 1042.6147 3.1060
29 A 1062.6886 0.9321
30 A 1071.7931 5.8525
31 A 1088.9117 1.1778
32 A 1111.2433 1.2778
33 A 1127.1370 3.4974
34 A 1180.0614 5.1069
35 A 1186.9897 2.3831
36 A 1246.8882 0.8100
37 A 1285.2225 1.4355
38 A 1311.1021 3.0597
39 A 1329.5573 4.3262
40 A 1342.7822 0.2848
41 A 1357.1701 1.5874
42 A 1385.4212 2.1999
43 A 1404.8061 0.3031
44 A 1416.5037 0.4434
45 A 1441.6603 7.1018
46 A 1443.5778 2.8771
47 A 1478.6469 0.1384
48 A 1505.9708 3.1474
49 A 1509.4309 3.6760
50 A 1510.3395 2.0290
51 A 1512.4796 6.9572
52 A 1522.8756 6.7886
53 A 1526.8852 4.8775
54 A 1528.3590 5.2251
55 A 1728.6640 15.1802
56 A 1752.8619 0.8179
57 A 3000.5846 30.2453
58 A 3008.1622 20.1907
59 A 3022.9903 44.9076
60 A 3023.5309 11.2714
61 A 3031.3155 38.6199
62 A 3039.3883 9.1604
63 A 3045.6302 39.7519
64 A 3052.6994 57.6676
65 A 3066.0376 30.7645
66 A 3081.0922 54.4967
67 A 3087.0517 15.1276
68 A 3118.1301 21.4464
69 A 3125.4972 28.1118
70 A 3144.9970 41.7816
71 A 3152.7914 12.3176
72 A 3227.8644 23.8928
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY)