WebMO Job Summary
124455: 14. p-bromo-toluene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
7
Br
Symmetry
CS
Basis
6-311+G(2d,p)
RM062X Energy
-2845.08422698 Hartree
ZPE
0.118290 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2844.959238 Hartree
Enthalpy
-2844.958294 Hartree
Free Energy
-2844.998178 Hartree
C
v
25.289 cal/mol-K
Entropy
83.943 cal/mol-K
Dipole Moment
2.4131 Debye
Server
batch (126895)
CPU time
5931.5 sec
Geometry Sequence Energies
Step
Energy
0
-2845.06957019
1
-2845.08413161
2
-2845.08422210
3
-2845.08422699
4
-2845.08422698
5
-2845.08422698
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.57540
0.18597532564
b
0.63823
0.02128906125
c
0.57471
0.01917026212
Partial Charges
Atom
Symbol
Charge
1
C
-0.706194
2
C
0.609137
3
C
-0.140110
4
C
-0.356786
5
C
0.718712
6
C
-0.486981
7
C
-0.610119
8
H
0.129238
9
H
0.152371
10
Br
-0.096730
11
H
0.152360
12
H
0.133183
13
H
0.153519
14
H
0.174201
15
H
0.174201
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-78.7169
0.0544
2
A"
107.0947
0.3576
3
A'
217.9030
0.0494
4
A"
296.2680
0.3947
5
A'
298.9962
1.8253
6
A'
367.3701
0.2469
7
A"
420.5195
0.0098
8
A"
494.0558
19.8345
9
A'
608.0963
8.0646
10
A'
648.9523
0.0417
11
A"
721.2866
0.0401
12
A'
819.1381
9.1831
13
A"
830.2917
45.0763
14
A"
853.8568
0.0818
15
A"
973.4533
0.7783
16
A"
993.2044
0.0000
17
A'
1007.0513
1.2619
18
A'
1037.6623
30.3125
19
A"
1065.3963
3.6517
20
A'
1114.7558
27.6043
21
A'
1139.0560
6.0189
22
A'
1210.8986
0.8135
23
A'
1247.6442
2.4162
24
A'
1314.0708
0.6012
25
A'
1336.6678
0.6055
26
A'
1415.2784
1.2292
27
A'
1445.9873
2.0577
28
A"
1487.3868
7.6449
29
A'
1500.5012
13.3522
30
A'
1544.1825
63.8630
31
A'
1655.8001
0.7980
32
A'
1673.7217
2.2262
33
A'
3047.9223
17.1249
34
A"
3109.6036
6.1067
35
A'
3135.0896
8.8879
36
A'
3177.6342
5.5506
37
A'
3178.1558
5.2018
38
A'
3211.8886
0.3418
39
A'
3216.5903
0.2041
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890