WebMO Job Summary
124456: 14. p-bromo-anisole, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
7
BrO
Symmetry
C1
Basis
6-311+G(2d,p)
RM062X Energy
-2920.29193786 Hartree
ZPE
0.123901 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2920.159795 Hartree
Enthalpy
-2920.158850 Hartree
Free Energy
-2920.202478 Hartree
C
v
30.243 cal/mol-K
Entropy
91.821 cal/mol-K
Dipole Moment
2.8330 Debye
Server
batch (126896)
CPU time
22814.1 sec
Geometry Sequence Energies
Step
Energy
0
-2920.26298960
1
-2920.28548258
2
-2920.28705470
3
-2920.28716165
4
-2920.28717204
5
-2920.28717600
6
-2920.28717980
7
-2920.28718660
8
-2920.28719692
9
-2920.28723752
10
-2920.28765503
11
-2920.25223338
12
-2920.28786734
13
-2920.28974112
14
-2920.29021799
15
-2920.28400554
16
-2920.29091530
17
-2920.29113975
18
-2920.29182109
19
-2920.29192543
20
-2920.29193571
21
-2920.29193761
22
-2920.29193786
23
-2920.29193786
24
-2920.29193786
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.84736
0.16169052525
b
0.45986
0.01533927848
c
0.42114
0.01404771831
Partial Charges
Atom
Symbol
Charge
1
C
-0.284453
2
O
-0.296378
3
C
-0.078280
4
C
-0.120480
5
C
-0.465532
6
C
0.783596
7
C
-0.768091
8
C
0.266017
9
H
0.130185
10
H
0.152041
11
Br
-0.096765
12
H
0.154070
13
H
0.136019
14
H
0.168056
15
H
0.160022
16
H
0.159973
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
62.1165
1.6341
2
A
129.0453
2.4904
3
A
186.1556
0.9717
4
A
229.8181
0.0219
5
A
275.0707
1.2254
6
A
328.2116
1.1842
7
A
334.6949
2.4460
8
A
429.4986
0.1117
9
A
496.0201
0.0773
10
A
523.5522
16.2760
11
A
620.5875
33.7705
12
A
648.2577
3.3918
13
A
725.3993
0.7819
14
A
824.0942
0.8725
15
A
830.0487
7.4230
16
A
854.2753
53.4466
17
A
956.8344
0.0408
18
A
991.1679
0.2017
19
A
1028.6426
14.6376
20
A
1104.8032
55.6029
21
A
1116.2009
21.5015
22
A
1142.1824
4.4317
23
A
1177.6578
1.0408
24
A
1204.9278
11.6077
25
A
1214.5488
13.6838
26
A
1294.5697
144.0580
27
A
1332.7592
5.3799
28
A
1337.6216
157.7683
29
A
1459.2266
0.2315
30
A
1478.1091
7.8780
31
A
1498.1980
10.3216
32
A
1510.0884
36.7663
33
A
1549.3361
211.8643
34
A
1655.5989
9.3855
35
A
1676.1517
40.7547
36
A
3036.7777
39.3079
37
A
3102.5477
23.6751
38
A
3164.5720
12.9874
39
A
3189.8588
0.8263
40
A
3191.8396
0.0058
41
A
3233.5175
0.0210
42
A
3241.8460
2.7779
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON