WebMO Job Summary
200966: C6H6OBr(+1) ortho bromination of phenol arenium, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
6
BrO(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-2878.88318039 Hartree
ZPE
0.107128 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2878.768930 Hartree
Enthalpy
-2878.767986 Hartree
Free Energy
-2878.809010 Hartree
C
v
26.398 cal/mol-K
Entropy
86.343 cal/mol-K
Dipole Moment
6.2107 Debye
Server
batch (203355)
CPU time
1694.7 sec
Geometry Sequence Energies
Step
Energy
0
-2878.74274868
1
-2878.83235232
2
-2878.87145716
3
-2878.88003580
4
-2878.88227108
5
-2878.88290418
6
-2878.88311323
7
-2878.88315944
8
-2878.88317622
9
-2878.88317894
10
-2878.88318006
11
-2878.88318039
12
-2878.88318039
13
-2878.88318039
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.26571
0.07557595061
b
1.13360
0.03781282583
c
0.84932
0.02833026573
Partial Charges
Atom
Symbol
Charge
1
C
-0.300163
2
C
0.447918
3
C
-0.160447
4
C
-0.083597
5
C
-0.094308
6
C
-0.051692
7
H
0.241084
8
H
0.223197
9
H
0.237921
10
H
0.213938
11
O
-0.509437
12
H
0.469565
13
H
0.284177
14
Br
0.081842
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
72.5727
5.4004
2
A
160.4766
0.6578
3
A
177.7207
3.5782
4
A
316.2085
1.5798
5
A
420.7945
8.6198
6
A
450.2326
2.2104
7
A
515.2577
6.1313
8
A
534.8763
20.4699
9
A
600.6200
8.2388
10
A
619.6630
80.5270
11
A
737.8480
7.2347
12
A
787.7500
86.3981
13
A
807.8712
7.2507
14
A
878.5235
11.3611
15
A
950.1844
10.3735
16
A
1006.8224
1.4744
17
A
1022.2527
1.0304
18
A
1047.7664
1.6066
19
A
1051.7111
2.4434
20
A
1097.0760
11.4302
21
A
1181.2602
144.2838
22
A
1211.5716
4.9525
23
A
1216.6537
11.8531
24
A
1341.4760
6.3763
25
A
1389.3821
85.2479
26
A
1460.8780
149.6724
27
A
1466.3591
34.5627
28
A
1534.3692
302.3305
29
A
1582.9946
57.0700
30
A
1674.2877
159.4447
31
A
3131.7296
18.2798
32
A
3210.1792
1.3854
33
A
3221.0240
1.7685
34
A
3233.4461
4.9336
35
A
3246.3778
4.3159
36
A
3665.7436
216.9405
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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