WebMO Job Summary
124481: 1. p-toluic acid, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
8
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-460.288546913 Hartree
ZPE
0.142279 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-460.137227 Hartree
Enthalpy
-460.136282 Hartree
Free Energy
-460.181559 Hartree
C
v
33.459 cal/mol-K
Entropy
95.293 cal/mol-K
Dipole Moment
2.6429 Debye
Server
batch (126920)
CPU time
8899.9 sec
Geometry Sequence Energies
Step
Energy
0
-460.288315852
1
-460.288529559
2
-460.288546277
3
-460.288546239
4
-460.288546913
5
-460.288546913
6
-460.288546913
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.82025
0.12742982347
b
0.78666
0.02624015311
c
0.65499
0.02184811467
Partial Charges
Atom
Symbol
Charge
1
C
-0.510823
2
C
0.652762
3
C
-0.330027
4
C
-0.381951
5
C
0.221351
6
C
-0.276773
7
C
-0.337365
8
H
0.084572
9
H
0.113232
10
C
0.791717
11
O
-0.429267
12
H
0.307448
13
O
-0.511995
14
H
0.123822
15
H
0.086190
16
H
0.124819
17
H
0.145792
18
H
0.126497
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
32.7498
0.2093
2
A
66.9105
0.9276
3
A
102.8292
0.4288
4
A
190.4306
1.4085
5
A
269.8042
0.0056
6
A
346.0349
0.5316
7
A
353.5985
2.9465
8
A
417.8764
0.4570
9
A
475.4389
33.3510
10
A
504.4103
8.2450
11
A
578.7202
55.5306
12
A
595.5649
29.1054
13
A
653.9392
0.8824
14
A
711.7414
19.1851
15
A
722.8460
26.7139
16
A
769.1975
70.7481
17
A
828.5226
1.6100
18
A
854.0133
1.5462
19
A
861.4816
6.6327
20
A
983.4829
0.5059
21
A
995.0666
0.3263
22
A
1008.1487
2.9736
23
A
1040.0647
10.6714
24
A
1063.3359
15.4238
25
A
1098.7340
178.0755
26
A
1140.2429
1.8871
27
A
1191.0815
211.4586
28
A
1216.9748
45.3874
29
A
1230.6282
3.6350
30
A
1329.9943
2.2978
31
A
1343.2511
3.0478
32
A
1368.8845
117.0970
33
A
1415.8129
1.1727
34
A
1440.4199
11.3156
35
A
1489.8432
7.2988
36
A
1492.4961
15.0066
37
A
1546.2950
2.5738
38
A
1606.3377
6.6608
39
A
1648.5961
69.2639
40
A
1774.1004
406.1662
41
A
3023.2399
19.6651
42
A
3076.4150
15.5273
43
A
3103.8042
13.0377
44
A
3162.2828
13.6883
45
A
3163.1508
8.9164
46
A
3196.7538
2.2476
47
A
3203.0831
1.6776
48
A
3764.7232
101.3782
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG.