WebMO Job Summary
379424: C17H18O3N3F ciprofloxacin, 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
17
H
18
FN
3
O
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1148.37770269 Hartree
ZPE
0.338524 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1148.018767 Hartree
Enthalpy
-1148.017823 Hartree
Free Energy
-1148.089454 Hartree
C
v
80.225 cal/mol-K
Entropy
150.761 cal/mol-K
Dipole Moment
10.0672 Debye
Server
batch (390609)
CPU time
9946.1 sec
Geometry Sequence Energies
Step
Energy
0
-1148.37770269
1
-1148.37770269
2
-1148.37770269
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.42232
0.01408707887
b
0.14157
0.00472226690
c
0.11227
0.00374492410
Partial Charges
Atom
Symbol
Charge
1
C
-0.001108
2
C
-0.307101
3
C
-0.332785
4
H
0.172355
5
H
0.182661
6
H
0.183773
7
H
0.164171
8
N
-0.542452
9
C
0.036635
10
C
-0.062321
11
C
0.390687
12
C
0.024427
13
C
-0.276234
14
C
0.351253
15
C
0.296919
16
C
-0.277851
17
C
0.324651
18
H
0.147538
19
N
-0.483494
20
C
-0.141966
21
H
0.151297
22
H
0.162828
23
C
-0.137630
24
H
0.118249
25
H
0.142240
26
N
-0.549792
27
C
-0.136293
28
C
-0.162178
29
H
0.178402
30
H
0.156073
31
H
0.122421
32
H
0.146478
33
H
0.302627
34
F
-0.296723
35
H
0.181930
36
O
-0.498769
37
C
0.553860
38
O
-0.449251
39
O
-0.615681
40
H
0.406016
41
H
0.200435
42
H
0.173703
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
25.8768
0.3363
2
A
31.3921
0.2272
3
A
46.1417
1.0197
4
A
51.5121
0.9600
5
A
75.6584
0.8825
6
A
82.3259
0.2562
7
A
91.7092
0.2587
8
A
119.6459
2.3373
9
A
145.2133
0.0572
10
A
171.0665
0.4629
11
A
179.0524
0.2609
12
A
216.5575
2.7320
13
A
239.7217
2.7337
14
A
250.3164
1.0974
15
A
266.3505
1.9950
16
A
281.4398
3.5192
17
A
309.3992
3.1312
18
A
349.4559
3.3638
19
A
352.1337
1.4357
20
A
366.6697
2.9142
21
A
377.9911
2.8385
22
A
401.2935
2.3270
23
A
414.6015
6.9652
24
A
440.4463
31.3195
25
A
453.2127
2.8056
26
A
474.6528
3.6802
27
A
481.7118
6.6388
28
A
493.3147
7.3709
29
A
536.7196
6.7874
30
A
550.0029
14.0177
31
A
561.0523
11.6333
32
A
587.5663
75.0970
33
A
604.3757
19.3249
34
A
618.9271
68.4834
35
A
657.8620
17.8743
36
A
667.2939
25.2605
37
A
684.3035
1.8641
38
A
710.2993
4.9748
39
A
743.6253
15.9115
40
A
759.2622
9.0060
41
A
787.7814
24.3198
42
A
793.9969
43.8104
43
A
798.3502
77.1699
44
A
813.3611
29.0917
45
A
835.2311
24.3868
46
A
840.2234
14.8495
47
A
848.9297
4.3985
48
A
859.4425
0.6807
49
A
874.9897
16.8676
50
A
912.3588
1.9811
51
A
917.5526
8.1665
52
A
934.7577
15.2187
53
A
955.0866
11.6855
54
A
959.7086
3.6321
55
A
983.3725
3.2387
56
A
1032.2600
104.2367
57
A
1048.2199
19.5969
58
A
1072.6390
138.4025
59
A
1077.8012
14.6341
60
A
1082.1523
36.4698
61
A
1087.0713
22.8641
62
A
1100.2098
4.7532
63
A
1132.6961
33.9018
64
A
1141.7989
0.7119
65
A
1156.7257
15.1848
66
A
1160.5693
79.6805
67
A
1165.7068
16.3292
68
A
1170.4181
106.6838
69
A
1211.3719
0.5844
70
A
1213.8491
16.6333
71
A
1224.1616
50.4585
72
A
1231.9523
6.3532
73
A
1243.2672
42.0059
74
A
1269.8864
1.3511
75
A
1284.3756
32.9412
76
A
1295.7494
235.0333
77
A
1313.7214
25.1184
78
A
1321.9303
86.7207
79
A
1361.1792
29.5103
80
A
1366.7275
62.7607
81
A
1382.5681
40.5767
82
A
1387.6106
56.7244
83
A
1389.9485
101.0845
84
A
1410.1901
22.7783
85
A
1415.2944
36.5049
86
A
1426.0586
86.2453
87
A
1438.7872
68.9505
88
A
1442.7507
43.9788
89
A
1489.1174
8.3870
90
A
1497.1976
108.5827
91
A
1498.1530
8.5141
92
A
1511.2096
10.1711
93
A
1516.9019
4.3091
94
A
1524.9875
36.8078
95
A
1529.6358
10.3471
96
A
1530.9099
14.7715
97
A
1551.3533
447.4217
98
A
1591.6833
10.5699
99
A
1651.3514
12.3859
100
A
1672.2633
414.1419
101
A
1733.7404
136.6219
102
A
1842.3957
519.7807
103
A
2935.6728
34.4555
104
A
2942.5733
93.0821
105
A
3048.8361
26.0524
106
A
3059.9386
57.5268
107
A
3078.9185
61.9645
108
A
3084.2350
66.8182
109
A
3129.0190
20.0196
110
A
3141.8230
18.1199
111
A
3156.9606
7.7877
112
A
3163.4081
4.5896
113
A
3200.7448
3.9780
114
A
3236.1384
4.9366
115
A
3236.7567
0.9927
116
A
3249.1612
11.2563
117
A
3265.9799
0.6202
118
A
3269.4023
4.6689
119
A
3504.3846
0.7067
120
A
3705.2402
75.7379
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT