WebMO Job Summary
556783: C8H9ONBr(+1) ortho brominated arenium acetanilide in water, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
8
H
9
BrNO(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-3011.76929348 Hartree
ZPE
0.157291 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3011.601085 Hartree
Enthalpy
-3011.600140 Hartree
Free Energy
-3011.651086 Hartree
C
v
39.138 cal/mol-K
Entropy
107.224 cal/mol-K
Dipole Moment
3.5971 Debye
Server
batch (569846)
CPU time
6956.2 sec
Geometry Sequence Energies
Step
Energy
0
-3011.76888573
1
-3011.76912920
2
-3011.76909867
3
-3011.76916920
4
-3011.76924016
5
-3011.76926245
6
-3011.76927704
7
-3011.76928818
8
-3011.76929322
9
-3011.76929362
10
-3011.76929352
11
-3011.76929348
12
-3011.76929348
13
-3011.76929348
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.01597
0.03388911138
b
0.60464
0.02016861945
c
0.39931
0.01331954789
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
31.3946
12.6585
2
A
65.8882
6.6317
3
A
73.0095
1.9723
4
A
108.1720
0.5970
5
A
135.5612
6.7945
6
A
190.3725
4.5925
7
A
210.9804
2.8171
8
A
300.1723
3.6273
9
A
342.8211
6.8340
10
A
359.2075
0.6701
11
A
452.1601
13.7625
12
A
515.4503
4.7332
13
A
532.4534
2.0711
14
A
589.8688
0.7003
15
A
609.1532
18.7985
16
A
657.2413
130.4014
17
A
700.3084
147.8124
18
A
746.7148
7.3432
19
A
784.7414
47.0082
20
A
829.0902
41.8041
21
A
882.8759
50.0110
22
A
910.8956
12.9697
23
A
963.6208
55.4948
24
A
1004.6361
87.7867
25
A
1014.6489
23.5581
26
A
1026.2682
80.6848
27
A
1058.9324
8.5602
28
A
1067.2502
3.7890
29
A
1068.2809
10.6306
30
A
1105.6136
2.4718
31
A
1174.0560
820.8437
32
A
1206.2886
65.9866
33
A
1212.1786
46.6942
34
A
1292.9599
51.2854
35
A
1359.2666
256.7888
36
A
1389.1896
4.3035
37
A
1420.1293
83.3686
38
A
1453.1821
142.5335
39
A
1483.3465
29.1807
40
A
1491.4177
17.3181
41
A
1501.3861
1255.3256
42
A
1571.9477
159.6457
43
A
1584.0645
158.6345
44
A
1680.1072
139.4993
45
A
1837.8582
264.6218
46
A
3068.9806
2.0168
47
A
3100.0634
28.3596
48
A
3131.8554
0.6632
49
A
3193.3376
4.5217
50
A
3225.1537
4.0417
51
A
3239.1435
1.4983
52
A
3251.6125
0.5936
53
A
3297.3483
20.5317
54
A
3540.2878
118.2719
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972.