WebMO Job Summary
199124: C8H8O3 methyl salicylate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
8
H
8
O
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-535.52412152 Hartree
ZPE
0.147600 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-535.366819 Hartree
Enthalpy
-535.365875 Hartree
Free Energy
-535.411948 Hartree
C
v
36.442 cal/mol-K
Entropy
96.968 cal/mol-K
Dipole Moment
1.1076 Debye
Server
class (200192)
CPU time
5839.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-535.465058973
1
-535.508825723
2
-535.518939532
3
-535.519720157
4
-535.523908073
5
-535.524107674
6
-535.524120386
7
-535.524121520
8
-535.524121520
9
-535.524121520
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.27070
0.07574239910
b
0.82897
0.02765146280
c
0.60960
0.02033406724
Partial Charges
Atom
Symbol
Charge
1
C
-0.114498
2
O
-0.578346
3
C
0.559206
4
C
0.791523
5
C
-0.426340
6
C
-0.163718
7
C
-0.101511
8
C
0.102549
9
C
-0.263075
10
O
-0.517285
11
H
0.363758
12
H
0.099936
13
H
0.090505
14
H
0.086907
15
H
0.123016
16
O
-0.501137
17
H
0.138288
18
H
0.155111
19
H
0.155111
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
56.1999
4.0747
2
A"
98.6797
0.9315
3
A"
134.7831
0.1126
4
A"
172.3070
1.6523
5
A'
184.9155
0.8683
6
A"
259.5234
0.1327
7
A'
330.3133
10.4211
8
A'
352.6634
3.4305
9
A'
397.7125
8.8436
10
A"
445.9050
0.1928
11
A"
540.9604
10.3854
12
A'
541.8932
2.7081
13
A'
565.4171
7.1679
14
A"
613.3486
84.7730
15
A'
670.0224
6.2555
16
A"
710.5118
17.2896
17
A"
768.7102
60.5944
18
A'
802.8031
17.6083
19
A"
804.9774
0.0154
20
A'
865.2834
2.1547
21
A"
881.7227
2.6802
22
A'
970.1813
15.1942
23
A"
979.7317
1.2962
24
A"
993.5362
0.0001
25
A'
1055.8716
41.2485
26
A'
1102.1537
122.4930
27
A'
1134.6797
120.4025
28
A"
1172.2720
0.7667
29
A'
1178.6952
40.8367
30
A'
1207.0800
35.6676
31
A'
1227.5431
69.2211
32
A'
1261.7667
56.3744
33
A'
1291.0745
299.2658
34
A'
1346.2770
52.9640
35
A'
1403.0880
23.4485
36
A'
1469.0747
7.0393
37
A"
1480.5537
10.0946
38
A'
1498.0493
20.1901
39
A'
1507.0731
121.0444
40
A'
1518.3055
37.8141
41
A'
1615.9453
54.7833
42
A'
1655.6764
129.5659
43
A'
1765.5354
327.6681
44
A'
3059.2234
33.4330
45
A"
3136.1149
11.6553
46
A'
3157.0535
9.4881
47
A'
3168.2404
4.7213
48
A'
3185.8778
6.7534
49
A'
3193.1487
4.3224
50
A'
3201.7570
6.5219
51
A'
3654.7234
327.7427
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington