WebMO Job Summary
406780: C8H7OBr 3'-bromoacetphenone conf 1, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
8
H
7
BrO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-2958.549804 Hartree
ZPE
0.127075 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2958.413408 Hartree
Enthalpy
-2958.412464 Hartree
Free Energy
-2958.458962 Hartree
C
v
33.977 cal/mol-K
Entropy
97.862 cal/mol-K
Dipole Moment
1.3647 Debye
Server
class (408350)
CPU time
3924.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2958.53721621
1
-2958.54949613
2
-2958.54978490
3
-2958.54980297
4
-2958.54980400
5
-2958.54980400
6
-2958.54980400
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.95529
0.06522145397
b
0.47640
0.01589099350
c
0.38398
0.01280819413
Partial Charges
Atom
Symbol
Charge
1
C
-0.499445
2
C
0.343427
3
C
0.931301
4
C
-0.950320
5
C
0.337682
6
C
-0.408808
7
C
-0.186391
8
C
0.025023
9
H
0.131114
10
H
0.097586
11
H
0.120875
12
Br
-0.055416
13
H
0.127613
14
O
-0.454384
15
H
0.153515
16
H
0.143314
17
H
0.143314
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
45.7101
6.2940
2
A'
133.3760
2.6558
3
A"
135.1140
0.0166
4
A"
156.0298
0.0398
5
A"
184.3619
0.3931
6
A'
279.5628
3.9012
7
A'
302.1764
3.0896
8
A'
366.6106
0.6703
9
A"
428.4101
0.5658
10
A"
471.9447
4.1623
11
A'
478.2945
0.7930
12
A'
603.7308
27.3720
13
A"
619.2469
0.5909
14
A'
672.0918
13.9262
15
A"
698.3508
21.5279
16
A'
787.0053
19.2636
17
A"
810.8178
30.7335
18
A"
910.0848
7.7792
19
A"
946.9553
0.4317
20
A'
958.6114
32.6766
21
A"
1004.5582
0.5938
22
A'
1017.6025
5.3676
23
A"
1048.8830
0.6594
24
A'
1085.0162
30.8778
25
A'
1101.0282
0.6962
26
A'
1120.4566
10.3368
27
A'
1191.6272
4.3410
28
A'
1261.0080
220.5579
29
A'
1311.1652
25.3066
30
A'
1339.7886
0.8517
31
A'
1389.0689
39.0724
32
A'
1441.9405
21.0201
33
A'
1470.7808
13.5667
34
A"
1480.1271
11.3845
35
A'
1507.0030
8.5593
36
A'
1599.9383
56.2461
37
A'
1624.6965
5.5660
38
A'
1744.5298
209.9333
39
A'
3033.3190
2.4934
40
A"
3088.2335
5.6650
41
A'
3141.5466
10.1464
42
A'
3175.5004
5.8748
43
A'
3199.7698
0.2000
44
A'
3204.0552
4.2187
45
A'
3209.5062
0.0032
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