WebMO Job Summary
567488: 8. Endo product (C9H8O3), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
8
O
3
Symmetry
CS
Basis
CC-pVTZ
RM062X Energy
-573.421695929 Hartree
ZPE
0.157125 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-573.256328 Hartree
Enthalpy
-573.255384 Hartree
Free Energy
-573.298174 Hartree
C
v
33.870 cal/mol-K
Entropy
90.058 cal/mol-K
Dipole Moment
4.9685 Debye
Server
chem344 (2215184)
CPU time
41429 sec
Geometry Sequence Energies
Step
Energy
0
-573.410077311
1
-573.419812281
2
-573.421105951
3
-573.420941646
4
-573.421410037
5
-573.421660190
6
-573.421692948
7
-573.421695929
8
-573.421695929
9
-573.421695929
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.45534
0.04854491703
b
1.18687
0.03958972177
c
0.84369
0.02814246915
Partial Charges
Atom
Symbol
Charge
1
C
-0.037726
2
C
-0.217019
3
C
-0.217019
4
C
-0.037726
5
C
-0.215824
6
C
-0.215824
7
H
0.204348
8
C
0.313146
9
O
-0.158729
10
C
0.313146
11
O
-0.291394
12
O
-0.291394
13
H
0.204348
14
C
-0.303343
15
H
0.144614
16
H
0.152925
17
H
0.150364
18
H
0.176371
19
H
0.176371
20
H
0.150364
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
76.0422
0.1247
2
A'
144.8148
6.5682
3
A'
175.8948
1.5566
4
A"
221.8323
1.9483
5
A'
367.8410
4.6564
6
A"
423.2494
0.0659
7
A'
441.1201
8.1058
8
A'
475.5013
2.1434
9
A"
577.5522
0.8611
10
A"
624.5558
18.1003
11
A'
635.0524
0.6652
12
A'
675.5358
16.5261
13
A"
716.6605
0.6940
14
A"
753.6020
7.9239
15
A'
757.6761
33.9071
16
A'
815.6429
8.4496
17
A'
840.4162
10.0738
18
A"
864.2437
8.6415
19
A"
888.6077
0.0001
20
A'
931.6200
2.4847
21
A'
954.6666
0.4401
22
A"
957.5133
12.5277
23
A'
971.0984
0.5115
24
A"
977.1112
0.1436
25
A"
997.7695
162.3351
26
A'
999.5864
0.8654
27
A"
1014.7514
2.6580
28
A'
1073.5216
5.5040
29
A'
1111.9926
7.7362
30
A"
1127.2383
206.0744
31
A"
1140.5780
6.0067
32
A'
1147.4486
9.6406
33
A"
1190.3563
0.4115
34
A"
1225.0909
2.9289
35
A'
1255.7479
0.1451
36
A"
1277.2580
1.0100
37
A'
1285.2959
142.8687
38
A"
1287.9814
0.4676
39
A'
1302.7719
46.5740
40
A"
1318.0990
8.1048
41
A'
1334.7619
26.9781
42
A"
1370.9671
11.5944
43
A'
1501.9880
3.6629
44
A'
1660.2852
0.4894
45
A"
1911.3794
618.6605
46
A'
1979.6399
143.2064
47
A'
3073.6564
23.8821
48
A"
3109.6918
1.3961
49
A'
3118.1673
2.9699
50
A'
3137.3763
13.7708
51
A"
3151.3431
17.1838
52
A'
3153.8732
4.5680
53
A"
3210.1910
0.0127
54
A'
3233.1667
0.9418
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN