WebMO Job Summary
198771: C7H7O3NF(+1) arenium D, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
7
H
7
FNO
3
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-650.995218994 Hartree
ZPE
0.137461 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-650.846720 Hartree
Enthalpy
-650.845776 Hartree
Free Energy
-650.895478 Hartree
C
v
39.829 cal/mol-K
Entropy
104.608 cal/mol-K
Dipole Moment
4.7836 Debye
Server
class (199773)
CPU time
13987.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-650.891342000
1
-650.942524204
2
-650.956409017
3
-650.987067427
4
-650.984880333
5
-650.992158857
6
-650.994838953
7
-650.994811678
8
-650.994923762
9
-650.994951183
10
-650.995197862
11
-650.995207189
12
-650.995214316
13
-650.995217249
14
-650.995218445
15
-650.995218994
16
-650.995218994
17
-650.995218994
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.30859
0.04364986393
b
0.88487
0.02951608609
c
0.58891
0.01964392313
Partial Charges
Atom
Symbol
Charge
1
C
-0.136410
2
O
-0.286598
3
C
0.262504
4
C
-0.060046
5
C
-0.027715
6
C
-0.121140
7
C
0.177948
8
C
0.188581
9
F
-0.315942
10
H
0.179758
11
H
0.155228
12
H
0.182072
13
N
0.263147
14
O
-0.096553
15
O
-0.161777
16
H
0.219102
17
H
0.189755
18
H
0.196370
19
H
0.191716
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
50.4127
0.4626
2
A
54.0005
3.8904
3
A
93.7422
7.2179
4
A
137.8602
3.4872
5
A
153.0571
0.6440
6
A
220.4297
2.5861
7
A
237.4713
5.4748
8
A
266.3324
3.9864
9
A
340.7457
9.4710
10
A
355.1287
6.5161
11
A
366.4967
4.8956
12
A
406.5677
2.4680
13
A
463.9736
5.3070
14
A
532.6757
1.6430
15
A
596.6641
7.5218
16
A
619.1734
37.9146
17
A
690.0106
44.3790
18
A
728.5689
13.0338
19
A
758.1152
18.8854
20
A
817.6517
174.3540
21
A
838.0920
37.8327
22
A
867.9561
25.2943
23
A
925.5833
35.4610
24
A
989.1889
7.2944
25
A
1017.6205
7.2824
26
A
1043.0678
55.0095
27
A
1068.2603
11.3000
28
A
1146.4810
121.5764
29
A
1153.1469
33.1591
30
A
1177.3949
43.6078
31
A
1199.9064
2.1036
32
A
1208.9250
41.8232
33
A
1292.1555
36.3187
34
A
1331.3551
68.8989
35
A
1345.7827
119.8292
36
A
1414.3102
31.1444
37
A
1430.7430
434.8682
38
A
1440.8015
47.8508
39
A
1472.2256
15.4020
40
A
1491.9029
19.0809
41
A
1533.3443
227.9966
42
A
1603.2740
168.8285
43
A
1659.1140
156.8915
44
A
1675.7067
291.2639
45
A
3058.3574
27.1206
46
A
3083.6132
0.5525
47
A
3181.0282
10.3894
48
A
3185.1863
0.0239
49
A
3200.0134
12.3532
50
A
3201.7328
1.1450
51
A
3213.1304
10.3537
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890