WebMO Job Summary
254261: C8H8O3 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
-535.351354197 Hartree
ZPE
0.148732 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-535.192951 Hartree
Enthalpy
-535.192007 Hartree
Free Energy
-535.237978 Hartree
C
v
36.327 cal/mol-K
Entropy
96.754 cal/mol-K
Dipole Moment
1.1504 Debye
Server
batch (259608)
CPU time
1418.7 sec
Geometry Sequence Energies
Step
Energy
0
-535.294127155
1
-535.336919908
2
-535.344456863
3
-535.345274200
4
-535.351004804
5
-535.351328375
6
-535.351352565
7
-535.351354197
8
-535.351354197
9
-535.351354197
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.25556
0.07523738306
b
0.82655
0.02757074029
c
0.60721
0.02025434542
Partial Charges
Atom
Symbol
Charge
1
C
-0.216819
2
O
-0.523403
3
C
0.614848
4
C
0.009139
5
C
-0.166931
6
C
-0.142272
7
C
-0.123055
8
C
-0.161285
9
C
0.295781
10
O
-0.651061
11
H
0.438734
12
H
0.145224
13
H
0.138188
14
H
0.134223
15
H
0.164864
16
O
-0.484328
17
H
0.167272
18
H
0.180440
19
H
0.180440
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
59.2860
3.7242
2
A"
101.9600
0.6537
3
A"
129.4255
0.0902
4
A"
175.0564
1.9938
5
A'
189.3608
0.9013
6
A"
263.6085
0.5438
7
A'
332.3490
10.0385
8
A'
356.7926
4.2213
9
A'
403.2976
8.1194
10
A"
443.6241
0.0306
11
A"
539.7915
11.1701
12
A'
544.2916
3.7780
13
A'
564.5629
5.0324
14
A"
603.4539
98.8628
15
A'
669.9020
6.0171
16
A"
701.1033
7.5315
17
A"
759.7684
50.6051
18
A"
791.7767
8.2338
19
A'
807.7290
13.6567
20
A'
867.6275
2.3211
21
A"
877.3632
1.5498
22
A"
974.1495
1.3165
23
A'
989.1791
13.9982
24
A"
989.4348
0.0124
25
A'
1065.9801
27.4298
26
A'
1113.9005
75.3262
27
A'
1148.0151
145.8688
28
A"
1184.0791
0.6952
29
A'
1188.3358
29.2457
30
A'
1218.1142
36.5945
31
A'
1244.2406
73.9766
32
A'
1279.5264
113.7911
33
A'
1315.0938
298.7604
34
A'
1368.8735
23.2894
35
A'
1425.2233
37.5405
36
A'
1488.0504
3.5471
37
A"
1508.9035
6.6360
38
A'
1524.3871
49.3297
39
A'
1527.9620
81.7523
40
A'
1535.0128
43.4992
41
A'
1637.6741
63.6063
42
A'
1677.8706
121.1334
43
A'
1807.8363
268.3056
44
A'
3083.6456
35.3363
45
A"
3163.9937
16.3351
46
A'
3187.4583
13.3050
47
A'
3191.5072
6.9148
48
A'
3209.9352
12.3502
49
A'
3219.6888
8.6032
50
A'
3228.1856
7.4207
51
A'
3607.3445
296.0581
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS