WebMO Job Summary

546964: C11H15O2N 4-morpholinoanisole, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C11H15NO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -633.365962648 Hartree
ZPE 0.249323 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -633.104272 Hartree
Enthalpy -633.103327 Hartree
Free Energy -633.155684 Hartree
Cv 48.500 cal/mol-K
Entropy 110.194 cal/mol-K
Dipole Moment 1.4189 Debye
Server batch (560013)
CPU time 6291.9 sec

Geometry Sequence Energies

Step Energy  
0 -633.350200128  
1 -633.364866225  
2 -633.365878772  
3 -633.365952877  
4 -633.365960743  
5 -633.365962180  
6 -633.365962648  
7 -633.365962648  
8 -633.365962648  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.41967 0.08071150342
b 0.29329 0.00978310135
c 0.27009 0.00900923265

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 47.1494 1.0723
2 A 61.8747 0.9871
3 A 90.1363 2.3777
4 A 111.1815 2.0097
5 A 181.7725 0.3375
6 A 224.1407 1.2470
7 A 254.3441 2.7825
8 A 262.0676 3.5598
9 A 281.8093 6.1049
10 A 288.6481 10.2842
11 A 388.1526 1.4080
12 A 415.5087 0.6468
13 A 427.1885 1.7022
14 A 430.0176 0.5074
15 A 483.5997 0.6902
16 A 491.6568 0.8006
17 A 529.5936 12.5909
18 A 554.6318 8.7770
19 A 616.0668 1.6782
20 A 653.4252 0.1624
21 A 716.7939 13.3873
22 A 728.2424 5.8506
23 A 812.2256 7.4783
24 A 821.5259 14.5011
25 A 844.2748 45.2211
26 A 872.3220 2.3003
27 A 879.5811 1.4162
28 A 917.3006 0.9416
29 A 939.0746 12.2425
30 A 953.2136 35.5130
31 A 956.2917 31.5657
32 A 1027.4385 1.2416
33 A 1043.1424 1.6913
34 A 1075.5955 28.1681
35 A 1086.5203 52.3356
36 A 1106.8619 3.7074
37 A 1147.3147 8.3975
38 A 1147.6387 3.4013
39 A 1154.2953 108.8173
40 A 1186.0991 0.7735
41 A 1202.0457 1.8300
42 A 1216.9081 9.4166
43 A 1219.7861 14.8981
44 A 1245.0559 21.1605
45 A 1259.4783 194.8481
46 A 1289.6337 164.7879
47 A 1303.0472 101.1166
48 A 1341.9072 12.9819
49 A 1349.2019 0.9365
50 A 1353.4357 34.6659
51 A 1375.8181 5.1276
52 A 1383.2114 4.5688
53 A 1413.1279 23.2216
54 A 1428.3815 33.0266
55 A 1445.3527 2.7101
56 A 1472.1038 1.5951
57 A 1499.7427 29.6480
58 A 1510.4597 0.0902
59 A 1513.5341 0.4938
60 A 1519.6260 5.0345
61 A 1521.7116 33.9933
62 A 1528.9875 15.9737
63 A 1535.9851 46.5154
64 A 1565.7742 223.8028
65 A 1630.1882 16.3142
66 A 1678.9361 3.8213
67 A 2945.7843 43.3029
68 A 2961.1398 68.0570
69 A 2995.4117 19.5789
70 A 3001.9576 109.7985
71 A 3018.6014 62.4082
72 A 3074.6280 48.2393
73 A 3092.6599 25.7377
74 A 3110.0987 44.0526
75 A 3112.0033 44.5503
76 A 3120.4376 17.2668
77 A 3152.7996 30.8695
78 A 3194.2458 15.1714
79 A 3209.3263 15.1011
80 A 3213.7405 10.3313
81 A 3225.1350 10.5046
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER.