WebMO Job Summary
199216: C8H7OBr 4'-bromoacetophenone enol 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
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-2958.5291195 Hartree
ZPE
0.127457 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2958.392548 Hartree
Enthalpy
-2958.391604 Hartree
Free Energy
-2958.437511 Hartree
C
v
34.453 cal/mol-K
Entropy
96.620 cal/mol-K
Dipole Moment
2.5539 Debye
Server
class (200279)
CPU time
9522.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2958.44752429
1
-2958.49000699
2
-2958.51805539
3
-2958.52615882
4
-2958.52737429
5
-2958.52689645
6
-2958.52781382
7
-2958.52901230
8
-2958.52901888
9
-2958.52910202
10
-2958.52911724
11
-2958.52911918
12
-2958.52911945
13
-2958.52911950
14
-2958.52911950
15
-2958.52911950
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.74965
0.12507486096
b
0.36903
0.01230951581
c
0.33756
0.01125978960
Partial Charges
Atom
Symbol
Charge
1
C
-0.371396
2
C
0.329274
3
C
0.705676
4
C
0.068823
5
C
-0.531372
6
C
0.685552
7
C
-0.464226
8
C
-0.804659
9
H
0.092049
10
H
0.113568
11
Br
-0.062087
12
H
0.114484
13
H
0.115815
14
O
-0.436256
15
H
0.273586
16
H
0.079689
17
H
0.091481
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
47.1815
0.4437
2
A
76.5544
0.2781
3
A
157.9840
0.2273
4
A
242.6225
2.3622
5
A
248.4833
0.8128
6
A
291.1917
1.2768
7
A
399.3180
88.3912
8
A
418.5259
15.3818
9
A
440.7096
17.8655
10
A
447.3955
11.6357
11
A
502.6626
7.1296
12
A
604.6067
4.5253
13
A
623.1629
1.8658
14
A
647.4000
0.9840
15
A
701.7640
2.1884
16
A
739.4444
1.3803
17
A
776.8371
18.6984
18
A
817.4681
78.5833
19
A
837.8623
2.5028
20
A
856.7452
30.6526
21
A
972.4413
28.3360
22
A
973.0788
2.9117
23
A
984.1300
0.5832
24
A
1029.0775
38.7148
25
A
1086.1013
18.3188
26
A
1112.7387
88.3608
27
A
1138.7758
5.9963
28
A
1205.8732
40.8010
29
A
1221.3876
76.2716
30
A
1305.8603
0.9300
31
A
1334.1070
0.0191
32
A
1367.1659
24.5407
33
A
1428.4574
15.6097
34
A
1458.0751
2.9576
35
A
1525.1207
59.1011
36
A
1598.0363
2.4618
37
A
1628.8351
21.8290
38
A
1681.8572
124.9003
39
A
3152.9540
3.4901
40
A
3184.9044
3.1344
41
A
3194.1382
0.5162
42
A
3201.9615
2.0927
43
A
3210.6939
0.7575
44
A
3251.1283
4.7017
45
A
3822.2026
49.4406
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TRUST EVERYONE, BUT CUT THE CARDS.