WebMO Job Summary
672931: C8H8O3 UW-Bootcamp 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
Stoichiometry
C
8
H
8
O
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-535.524121598 Hartree
ZPE
0.147598 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-535.366824 Hartree
Enthalpy
-535.365880 Hartree
Free Energy
-535.411941 Hartree
C
v
36.440 cal/mol-K
Entropy
96.945 cal/mol-K
Dipole Moment
1.1045 Debye
Server
batch (686268)
CPU time
9535.5 sec
Geometry Sequence Energies
Step
Energy
0
-535.524120934
1
-535.524121505
2
-535.524121598
3
-535.524121598
4
-535.524121598
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.27054
0.07573706207
b
0.82886
0.02764779359
c
0.60953
0.02033173229
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
56.3411
4.0857
2
A"
98.8866
0.9202
3
A"
135.6944
0.1166
4
A"
172.4681
1.6422
5
A'
184.8142
0.8608
6
A"
259.5938
0.1356
7
A'
330.3832
10.4613
8
A'
352.5499
3.4043
9
A'
397.6971
8.8463
10
A"
445.9495
0.1943
11
A"
540.9680
10.2982
12
A'
541.8944
2.6915
13
A'
565.3814
7.1919
14
A"
613.8741
84.9618
15
A'
669.9793
6.2697
16
A"
710.5261
17.3455
17
A"
768.7285
60.5150
18
A'
802.6985
17.6611
19
A"
804.9660
0.0156
20
A'
865.1549
2.1183
21
A"
881.6967
2.6660
22
A'
970.2427
15.2120
23
A"
979.6773
1.2902
24
A"
993.5500
0.0000
25
A'
1055.8365
41.3552
26
A'
1101.9794
123.6775
27
A'
1134.6416
119.7800
28
A"
1172.3594
0.7665
29
A'
1178.6882
41.2256
30
A'
1207.0581
35.6264
31
A'
1227.3648
68.9164
32
A'
1261.5089
55.3305
33
A'
1290.9012
300.1817
34
A'
1346.1644
52.7089
35
A'
1402.9580
23.5730
36
A'
1469.1175
7.0057
37
A"
1480.6027
10.0900
38
A'
1498.0719
20.3901
39
A'
1506.9499
121.1265
40
A'
1518.2048
37.3518
41
A'
1615.8881
54.8409
42
A'
1655.5527
129.0200
43
A'
1765.7162
327.6904
44
A'
3058.9825
33.4663
45
A"
3135.8448
11.6776
46
A'
3156.7293
9.5134
47
A'
3168.2312
4.7111
48
A'
3185.8731
6.9086
49
A'
3193.3356
4.3304
50
A'
3201.9476
6.3615
51
A'
3654.0108
326.6354
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA