WebMO Job Summary
152939: C5H9OBr ax C1, Optimize + Vib Freq - Gaussian
Raw Output
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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
5
H
9
BrO
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-2842.88634069 Hartree
ZPE
0.137726 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2842.741935 Hartree
Enthalpy
-2842.740991 Hartree
Free Energy
-2842.780513 Hartree
C
v
25.091 cal/mol-K
Entropy
83.182 cal/mol-K
Dipole Moment
2.9240 Debye
Server
batch (155382)
CPU time
1272.5 sec
Geometry Sequence Energies
Step
Energy
0
-2842.50222205
1
-2842.72677173
2
-2842.86606456
3
-2842.84902195
4
-2842.87245078
5
-2842.88128082
6
-2842.88576130
7
-2842.88625980
8
-2842.88633242
9
-2842.88633958
10
-2842.88634069
11
-2842.88634069
12
-2842.88634069
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.18907
0.10637592491
b
1.16589
0.03888990430
c
1.07101
0.03572504816
Partial Charges
Atom
Symbol
Charge
1
C
-0.276062
2
C
0.108928
3
O
-0.427930
4
C
-0.046046
5
C
-0.282697
6
C
-0.277908
7
H
0.145019
8
H
0.164716
9
H
0.145057
10
H
0.145704
11
H
0.163618
12
H
0.156915
13
Br
-0.224823
14
H
0.186923
15
H
0.151635
16
H
0.166951
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
118.6907
2.3788
2
A
181.1513
2.1040
3
A
256.8789
7.0750
4
A
338.5356
1.0861
5
A
361.6142
4.0819
6
A
453.1263
9.3597
7
A
490.7266
25.8068
8
A
538.9954
52.4752
9
A
694.1797
42.4853
10
A
826.2501
18.6456
11
A
844.0506
2.3768
12
A
885.1748
16.6926
13
A
897.9470
23.9153
14
A
934.7692
1.7351
15
A
1023.6511
34.3806
16
A
1062.4272
12.9788
17
A
1070.6158
28.5765
18
A
1099.3219
18.3283
19
A
1161.9392
111.7238
20
A
1200.6310
22.2049
21
A
1225.4047
54.6516
22
A
1272.4359
51.7310
23
A
1297.2531
19.3140
24
A
1322.9677
4.7023
25
A
1374.6590
1.6974
26
A
1389.5913
9.0955
27
A
1403.1523
0.9544
28
A
1410.9892
1.3490
29
A
1441.9873
8.5339
30
A
1498.9574
2.7497
31
A
1511.3033
4.9859
32
A
1520.1004
6.9034
33
A
1535.7052
7.2024
34
A
3027.8580
19.6591
35
A
3043.9076
25.5638
36
A
3055.0169
16.3660
37
A
3060.5768
18.4473
38
A
3089.4853
33.0538
39
A
3104.5628
38.3223
40
A
3123.5502
13.4037
41
A
3134.8829
32.1390
42
A
3169.7054
12.7689
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES.