WebMO Job Summary
263309: o-Vanillin, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
8
O
3
Symmetry
C1
Basis
6-31G(d)
RM062X Energy
-535.096603411 Hartree
ZPE
0.149720 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-534.937245 Hartree
Enthalpy
-534.936301 Hartree
Free Energy
-534.981867 Hartree
C
v
36.217 cal/mol-K
Entropy
95.901 cal/mol-K
Dipole Moment
2.6722 Debye
Server
batch (270851)
CPU time
3249.7 sec
Geometry Sequence Energies
Step
Energy
0
-535.093862957
1
-535.095724137
2
-535.096347892
3
-535.096262513
4
-535.096506009
5
-535.096096975
6
-535.096559348
7
-535.096590129
8
-535.096599527
9
-535.096602784
10
-535.096603411
11
-535.096603411
12
-535.096603411
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.68440
0.05618553620
b
1.01047
0.03370565113
c
0.65413
0.02181942816
Partial Charges
Atom
Symbol
Charge
1
C
-0.243171
2
O
-0.536640
3
C
0.317148
4
C
0.280330
5
C
-0.009158
6
C
-0.199657
7
C
-0.178052
8
C
-0.187837
9
H
0.182444
10
H
0.173375
11
H
0.172555
12
C
0.228774
13
O
-0.479290
14
H
0.152726
15
O
-0.669924
16
H
0.474145
17
H
0.180313
18
H
0.151655
19
H
0.190263
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
82.9126
3.8191
2
A
106.8510
1.1616
3
A
154.3779
2.2869
4
A
171.9516
1.2714
5
A
220.5816
5.7150
6
A
271.3602
2.1128
7
A
295.3034
1.9733
8
A
339.5322
2.4748
9
A
373.0962
3.8219
10
A
434.4660
0.2254
11
A
474.2166
5.1633
12
A
534.7393
8.8738
13
A
563.0008
6.3776
14
A
602.3404
3.1386
15
A
660.6229
4.6181
16
A
722.2429
54.1222
17
A
741.5252
139.5105
18
A
750.2869
5.2072
19
A
805.0472
28.1577
20
A
866.0369
21.7012
21
A
941.9752
0.6591
22
A
987.1640
0.8040
23
A
1012.7007
32.1889
24
A
1037.1907
0.1273
25
A
1103.7670
22.3509
26
A
1129.7658
29.6193
27
A
1192.3433
5.1883
28
A
1198.2622
4.1306
29
A
1231.3133
17.8356
30
A
1261.4662
48.8472
31
A
1327.7325
286.4129
32
A
1341.3193
39.6417
33
A
1361.6407
107.5425
34
A
1433.9612
83.5913
35
A
1436.9120
66.0129
36
A
1504.1974
0.2323
37
A
1520.9535
88.3090
38
A
1530.5367
82.6757
39
A
1547.8548
12.2449
40
A
1555.3814
95.5510
41
A
1684.3069
3.0071
42
A
1706.8894
30.6795
43
A
1807.5322
306.8685
44
A
3060.0876
96.8630
45
A
3077.0643
53.3923
46
A
3166.0016
24.6399
47
A
3203.6909
3.1035
48
A
3204.4163
16.9431
49
A
3232.3628
3.9321
50
A
3247.3923
4.9627
51
A
3502.6410
243.9157
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964