WebMO Job Summary
509998: C4H8Br tertiary radical Cs, 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
4
H
8
Br(2)
Symmetry
CS
Basis
6-31G(d)
UB3LYP Energy
-2728.91259383 Hartree
ZPE
0.108710 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2728.796352 Hartree
Enthalpy
-2728.795408 Hartree
Free Energy
-2728.837720 Hartree
C
v
23.884 cal/mol-K
Entropy
89.052 cal/mol-K
Dipole Moment
3.1934 Debye
Server
batch (523038)
CPU time
529.8 sec
Geometry Sequence Energies
Step
Energy
0
-2728.91259383
1
-2728.91259383
2
-2728.91259383
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.77854
0.19275134667
b
1.49966
0.05002327310
c
1.38116
0.04607053857
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
83.0431
0.2974
2
A'
88.8674
5.7990
3
A"
90.7960
0.5476
4
A'
143.1382
1.7740
5
A'
257.3860
59.1600
6
A'
372.4452
11.2689
7
A"
412.6417
0.0003
8
A'
446.9899
11.6398
9
A'
786.3629
11.0970
10
A"
863.1534
0.9323
11
A"
954.0857
0.5306
12
A"
997.6996
0.2484
13
A'
1043.2915
20.7578
14
A"
1065.3458
1.6813
15
A'
1071.3220
3.1305
16
A'
1119.6443
13.0383
17
A"
1331.0084
4.0917
18
A'
1361.5138
1.1172
19
A"
1427.4471
11.1456
20
A'
1436.8115
7.7449
21
A"
1498.3320
0.0211
22
A"
1501.0348
2.5152
23
A'
1508.1441
11.9632
24
A'
1525.4001
12.9751
25
A'
1536.8229
0.5790
26
A"
3004.6979
7.4009
27
A'
3009.8167
13.4741
28
A"
3073.9754
6.9997
29
A'
3077.2362
37.5552
30
A"
3121.8293
17.1894
31
A'
3123.8175
19.7303
32
A'
3152.4786
6.7739
33
A"
3231.3881
3.7092
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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