WebMO Job Summary
126958: C4H5NBr(+1) 2-position bromonium arenium pyrrole, Optimize + Vib Freq - Gaussian
Raw Output
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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
4
H
5
BrN(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-2784.10456046 Hartree
ZPE
0.084944 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2784.014302 Hartree
Enthalpy
-2784.013358 Hartree
Free Energy
-2784.049943 Hartree
C
v
18.987 cal/mol-K
Entropy
77.000 cal/mol-K
Dipole Moment
6.6252 Debye
Server
class (127755)
CPU time
2352 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2783.96708342
1
-2784.02426489
2
-2784.08949739
3
-2784.10172127
4
-2784.10422054
5
-2784.10430805
6
-2784.10453937
7
-2784.10455393
8
-2784.10455296
9
-2784.10455531
10
-2784.10456046
11
-2784.10456046
12
-2784.10456046
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.68436
0.22296624954
b
1.42361
0.04748651816
c
1.26944
0.04234396050
Partial Charges
Atom
Symbol
Charge
1
C
-0.168364
2
N
-0.105676
3
C
0.071381
4
C
-0.006864
5
C
-0.001558
6
H
0.176997
7
H
0.165145
8
H
0.195798
9
H
0.312958
10
H
0.211111
11
Br
0.149072
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
132.6050
4.8486
2
A
219.2096
4.2890
3
A
362.1080
2.4159
4
A
528.0975
25.9270
5
A
665.9471
41.3289
6
A
681.6585
27.8915
7
A
820.1644
79.9679
8
A
831.9407
3.5862
9
A
871.9052
6.7489
10
A
934.2829
4.7015
11
A
978.9770
2.3423
12
A
1021.3376
1.1256
13
A
1038.4488
4.2531
14
A
1056.5617
18.9461
15
A
1137.1918
9.3477
16
A
1140.3996
5.4463
17
A
1227.2723
8.0841
18
A
1271.2351
13.3651
19
A
1351.5184
4.3002
20
A
1480.2941
114.2641
21
A
1515.4505
28.9186
22
A
1631.4485
25.0364
23
A
3094.1625
25.1673
24
A
3216.8544
10.4355
25
A
3238.8798
16.6608
26
A
3256.3169
20.1360
27
A
3581.6859
194.6751
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman