WebMO Job Summary
200391: Methyl Salicylate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
8
O
3
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-535.310503297 Hartree
ZPE
0.147646 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-535.153713 Hartree
Enthalpy
-535.152768 Hartree
Free Energy
-535.198406 Hartree
C
v
35.076 cal/mol-K
Entropy
96.053 cal/mol-K
Dipole Moment
5.7138 Debye
Server
batch (202780)
CPU time
1103.4 sec
Geometry Sequence Energies
Step
Energy
0
-534.867267101
1
-535.258968814
2
-535.300073118
3
-535.310033410
4
-535.310430932
5
-535.310476066
6
-535.310488201
7
-535.310496468
8
-535.310502080
9
-535.310503230
10
-535.310503297
11
-535.310503297
12
-535.310503297
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.89000
0.06304361399
b
0.92776
0.03094674250
c
0.62476
0.02083975041
Partial Charges
Atom
Symbol
Charge
1
C
-0.196871
2
O
-0.459311
3
C
0.580272
4
C
0.014122
5
C
0.298125
6
C
-0.194896
7
C
-0.124981
8
C
-0.130008
9
C
-0.173043
10
H
0.184283
11
H
0.137861
12
H
0.140810
13
H
0.121181
14
O
-0.648413
15
H
0.414178
16
O
-0.451396
17
H
0.162375
18
H
0.163338
19
H
0.162375
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-90.4196
4.9273
2
A"
16.5823
0.1352
3
A"
120.6273
0.0016
4
A'
203.8078
0.9412
5
A"
245.8006
1.9151
6
A'
272.2423
6.0422
7
A"
281.4476
0.0406
8
A"
376.8232
104.8889
9
A'
378.8483
2.3485
10
A"
444.6705
0.5025
11
A'
449.1129
1.9598
12
A"
539.2502
6.7393
13
A'
543.1079
4.8748
14
A'
580.5421
7.6339
15
A'
633.7197
26.7121
16
A"
686.1763
12.5364
17
A'
689.5131
1.4265
18
A"
754.8682
46.5280
19
A"
778.1615
16.9487
20
A"
851.1026
0.4110
21
A'
855.3636
14.3348
22
A"
966.1700
0.4985
23
A"
1001.3771
0.5242
24
A'
1008.0413
85.2838
25
A'
1089.2909
5.0840
26
A'
1119.1783
56.3111
27
A'
1163.6674
75.0791
28
A"
1176.7798
0.5299
29
A'
1197.3995
19.6691
30
A'
1208.5113
28.8712
31
A'
1220.6051
28.5540
32
A'
1259.5486
191.0263
33
A'
1302.0981
177.0340
34
A'
1351.9147
208.4545
35
A'
1383.4759
76.2296
36
A'
1488.9501
129.9671
37
A'
1510.0199
1.5970
38
A'
1521.9788
57.1754
39
A"
1529.3251
4.4875
40
A'
1544.0390
10.3409
41
A'
1642.6255
7.3778
42
A'
1660.7798
60.3859
43
A'
1770.0279
274.9339
44
A'
3082.9233
44.9118
45
A'
3158.4805
16.1677
46
A'
3160.5893
29.2401
47
A"
3177.7141
26.0649
48
A'
3198.5762
9.7415
49
A'
3215.4358
16.0686
50
A'
3253.8760
4.6897
51
A'
3743.9711
46.9058
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984