WebMO Job Summary
124619: 8. 2-Isopropoxy-1,3-dimethylbenzene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
11
H
16
O
Symmetry
C1
Basis
6-311+G(2d,p)
RM062X Energy
-503.954824626 Hartree
ZPE
0.246335 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-503.696010 Hartree
Enthalpy
-503.695066 Hartree
Free Energy
-503.746330 Hartree
C
v
48.112 cal/mol-K
Entropy
107.893 cal/mol-K
Dipole Moment
1.3131 Debye
Server
batch (127058)
CPU time
53282.6 sec
Geometry Sequence Energies
Step
Energy
0
-503.954207884
1
-503.954534735
2
-503.954167691
3
-503.954726529
4
-503.954801187
5
-503.954808661
6
-503.954811775
7
-503.954815060
8
-503.954819660
9
-503.954824084
10
-503.954824547
11
-503.954824822
12
-503.954824706
13
-503.954824626
14
-503.954824626
15
-503.954824626
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.39768
0.04662158646
b
0.77456
0.02583654056
c
0.56003
0.01868059002
Partial Charges
Atom
Symbol
Charge
1
C
-0.606478
2
C
0.489420
3
C
-0.143789
4
C
0.411677
5
C
-0.208884
6
C
-0.297628
7
C
-0.167051
8
H
0.122020
9
H
0.119896
10
H
0.122879
11
C
-0.661077
12
H
0.182318
13
H
0.176823
14
H
0.164573
15
O
-0.321806
16
C
0.025025
17
C
-0.579676
18
H
0.174464
19
H
0.168808
20
H
0.166673
21
C
-0.480560
22
H
0.160335
23
H
0.161851
24
H
0.167543
25
H
0.133750
26
H
0.159850
27
H
0.183999
28
H
0.175044
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
62.6884
0.0427
2
A
85.2938
0.6947
3
A
97.1348
0.9058
4
A
156.3515
0.9588
5
A
190.3823
0.6961
6
A
198.1695
0.9219
7
A
234.7290
0.0423
8
A
248.3702
0.0164
9
A
272.3270
0.5063
10
A
289.3738
2.7339
11
A
309.5186
1.9861
12
A
346.5805
2.4732
13
A
360.4974
3.7848
14
A
420.8641
1.7537
15
A
458.8939
1.7045
16
A
493.3227
3.1805
17
A
521.7705
0.7312
18
A
538.9305
0.7058
19
A
569.1417
0.4118
20
A
586.4870
1.1855
21
A
696.1204
1.8216
22
A
781.2800
3.1596
23
A
792.8583
37.7330
24
A
837.0241
8.7378
25
A
878.3002
5.3818
26
A
923.5272
0.0911
27
A
936.8964
0.7572
28
A
946.7177
1.6835
29
A
955.8396
0.4864
30
A
988.1814
31.0699
31
A
995.0841
2.0366
32
A
1009.7019
4.3879
33
A
1049.5648
4.4449
34
A
1065.3799
3.2825
35
A
1069.1828
2.2950
36
A
1128.3739
18.5316
37
A
1159.1805
55.5651
38
A
1178.5486
49.6938
39
A
1191.6752
0.3214
40
A
1209.4522
12.6568
41
A
1254.2560
100.7873
42
A
1290.8838
1.1288
43
A
1306.6167
57.8425
44
A
1311.7807
0.7969
45
A
1374.6240
3.0365
46
A
1392.0369
10.7584
47
A
1411.6398
1.7514
48
A
1412.5231
26.4142
49
A
1418.8023
1.4641
50
A
1423.1795
30.0492
51
A
1478.0379
6.2747
52
A
1485.2959
2.1386
53
A
1488.5616
5.3447
54
A
1491.2368
4.7081
55
A
1498.3201
14.4690
56
A
1499.6017
4.6468
57
A
1503.6180
4.0165
58
A
1519.2192
16.6394
59
A
1526.2956
12.1202
60
A
1530.0758
76.4430
61
A
1664.9258
5.1451
62
A
1670.6794
1.2536
63
A
3051.3240
16.5759
64
A
3053.6989
7.4560
65
A
3058.1368
19.8791
66
A
3059.9247
12.6776
67
A
3072.3308
15.8928
68
A
3112.8065
11.0453
69
A
3122.3205
14.9705
70
A
3131.8561
11.8314
71
A
3135.4390
6.2557
72
A
3137.0809
16.1189
73
A
3139.3561
5.8419
74
A
3144.6352
24.9548
75
A
3159.5559
4.9428
76
A
3176.6710
1.0756
77
A
3182.5221
10.7570
78
A
3204.9483
10.8834
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE')