WebMO Job Summary
379423: C21H25O3N2Cl (R)-cetirizine, Optimize + Vib Freq 12 proc + 10 - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
21
H
25
ClN
2
O
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1610.63060518 Hartree
ZPE
0.434293 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1610.171319 Hartree
Enthalpy
-1610.170375 Hartree
Free Energy
-1610.256352 Hartree
C
v
94.876 cal/mol-K
Entropy
180.954 cal/mol-K
Dipole Moment
1.6862 Debye
Server
batch (390608)
CPU time
32638.1 sec
Geometry Sequence Energies
Step
Energy
0
-1610.62990693
1
-1610.62980393
2
-1610.63023328
3
-1610.63037299
4
-1610.63038553
5
-1610.63041650
6
-1610.63042398
7
-1610.63044500
8
-1610.63046830
9
-1610.63048574
10
-1610.63050636
11
-1610.63052723
12
-1610.63054651
13
-1610.63051966
14
-1610.63054426
15
-1610.63055666
16
-1610.63059531
17
-1610.63060303
18
-1610.63060449
19
-1610.63060504
20
-1610.63060518
21
-1610.63060518
22
-1610.63060518
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.21249
0.00708790346
b
0.06698
0.00223421231
c
0.05454
0.00181925858
Partial Charges
Atom
Symbol
Charge
1
C
-0.107450
2
C
0.168709
3
C
-0.194064
4
C
-0.127995
5
C
-0.067013
6
C
-0.133027
7
C
-0.174730
8
H
0.148710
9
H
0.156069
10
Cl
-0.025670
11
H
0.155182
12
H
0.135540
13
C
0.117619
14
C
-0.181735
15
C
-0.137283
16
C
-0.125976
17
C
-0.133759
18
C
-0.173462
19
H
0.144969
20
H
0.128654
21
H
0.128403
22
H
0.129825
23
H
0.136312
24
N
-0.407097
25
C
-0.137932
26
C
-0.130735
27
N
-0.407276
28
C
-0.121661
29
C
-0.125814
30
H
0.133491
31
H
0.134106
32
H
0.138563
33
H
0.120090
34
C
-0.135143
35
C
-0.024641
36
O
-0.463605
37
C
-0.090164
38
C
0.553246
39
O
-0.537308
40
H
0.410200
41
O
-0.461785
42
H
0.160591
43
H
0.165976
44
H
0.152804
45
H
0.134518
46
H
0.136633
47
H
0.131192
48
H
0.142132
49
H
0.122017
50
H
0.148232
51
H
0.137044
52
H
0.154502
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
13.6395
0.0358
2
A
18.0877
1.2562
3
A
28.9931
0.0477
4
A
29.5165
0.2986
5
A
36.7782
0.2154
6
A
44.8933
0.3075
7
A
56.4959
1.8069
8
A
64.8115
0.1389
9
A
74.0133
1.3660
10
A
78.9347
0.2788
11
A
91.0040
0.0395
12
A
104.1502
0.3376
13
A
145.7061
0.5012
14
A
164.7308
1.1068
15
A
179.3354
0.8735
16
A
200.8606
0.8560
17
A
223.0569
0.4373
18
A
238.7014
2.0971
19
A
258.5504
0.7961
20
A
280.5783
0.7144
21
A
285.6045
1.8048
22
A
311.1130
3.8736
23
A
333.6491
3.1174
24
A
336.7903
0.0684
25
A
372.8742
5.7595
26
A
397.9213
6.6758
27
A
420.1529
0.2540
28
A
421.1590
0.1709
29
A
427.2424
0.0764
30
A
435.8458
4.7194
31
A
462.5895
13.7251
32
A
474.7376
8.9589
33
A
480.7871
9.2924
34
A
509.4339
1.6943
35
A
518.6859
3.2010
36
A
540.1683
10.2843
37
A
582.7948
23.7953
38
A
631.2045
48.2129
39
A
635.0771
10.9091
40
A
639.8662
2.2611
41
A
652.8843
5.4841
42
A
672.7420
7.5784
43
A
704.2084
1.1657
44
A
711.9990
120.5738
45
A
721.7888
15.3997
46
A
746.7481
31.7025
47
A
756.3022
16.9558
48
A
793.7081
3.6720
49
A
805.7809
5.3732
50
A
832.4641
8.1511
51
A
843.6418
1.0847
52
A
849.0863
15.6642
53
A
860.0871
46.5880
54
A
872.7426
0.0306
55
A
881.2189
3.7023
56
A
884.5662
5.2403
57
A
893.0164
14.4464
58
A
943.9691
3.1603
59
A
962.7742
0.4137
60
A
969.5265
0.6387
61
A
972.0889
0.3870
62
A
984.2097
0.2775
63
A
1006.0192
4.1084
64
A
1015.5829
38.9389
65
A
1018.4895
3.1689
66
A
1025.6108
49.7034
67
A
1032.5797
23.2632
68
A
1033.8444
45.5656
69
A
1043.0368
10.4011
70
A
1060.8822
4.0440
71
A
1062.1172
9.5619
72
A
1097.3621
1.3188
73
A
1108.6044
7.4970
74
A
1111.6208
60.2840
75
A
1114.7816
22.6705
76
A
1128.1562
36.0841
77
A
1139.5925
7.7610
78
A
1162.3315
133.3145
79
A
1163.8390
60.5370
80
A
1175.5100
3.7763
81
A
1183.1596
144.2372
82
A
1190.3167
5.0544
83
A
1194.5575
8.8624
84
A
1213.1768
180.7131
85
A
1213.4038
17.2469
86
A
1216.8627
1.1865
87
A
1225.3745
2.0661
88
A
1228.4974
12.9355
89
A
1243.0551
2.2588
90
A
1267.7545
11.8344
91
A
1283.5818
11.4817
92
A
1289.0157
37.2132
93
A
1308.5987
16.0608
94
A
1332.8979
31.6270
95
A
1335.9062
1.9518
96
A
1343.7324
2.9747
97
A
1347.9890
4.8006
98
A
1359.2486
0.3005
99
A
1363.5714
27.7868
100
A
1363.9801
3.0287
101
A
1375.9863
39.1725
102
A
1380.7687
4.7337
103
A
1392.4662
27.5129
104
A
1400.8012
27.4771
105
A
1420.9792
9.4711
106
A
1432.7194
29.7130
107
A
1435.1069
25.0195
108
A
1441.3598
0.6074
109
A
1454.4502
6.2975
110
A
1459.6819
4.5808
111
A
1494.0113
11.0956
112
A
1512.3716
1.0226
113
A
1516.4137
8.3090
114
A
1519.3690
1.0620
115
A
1521.1426
15.5192
116
A
1530.0928
9.9658
117
A
1534.3517
9.3577
118
A
1537.1095
46.2185
119
A
1540.0469
6.3905
120
A
1542.4570
18.3712
121
A
1625.8870
0.8033
122
A
1640.7591
0.0595
123
A
1649.7328
13.4514
124
A
1662.5697
7.7517
125
A
1846.2229
294.2822
126
A
2931.5352
30.2393
127
A
2937.9254
46.7553
128
A
2956.9909
64.1420
129
A
2966.1882
47.1059
130
A
2980.0186
71.4741
131
A
2984.5677
28.3397
132
A
3016.2490
14.6264
133
A
3019.1244
56.6338
134
A
3043.8516
18.4474
135
A
3071.8690
14.2780
136
A
3073.2574
22.7549
137
A
3080.2548
57.3588
138
A
3093.3569
37.1285
139
A
3100.1439
17.4400
140
A
3120.1339
50.0922
141
A
3180.1231
0.8190
142
A
3183.5979
10.5906
143
A
3189.2798
13.3484
144
A
3202.8695
42.5517
145
A
3204.1545
3.0808
146
A
3212.2852
16.9941
147
A
3220.7826
8.8131
148
A
3221.9301
5.4055
149
A
3224.3817
2.2953
150
A
3679.9189
52.3610
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The lyf so short, the craft so long to lerne. -- Chaucer