WebMO Job Summary
556668: C9H9O2(+1) C2-protonated atropic acid B3LYP/6-311+G(2d,p), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
9
H
9
O
2
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-498.759504337 Hartree
ZPE
0.161846 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-498.588683 Hartree
Enthalpy
-498.587739 Hartree
Free Energy
-498.633207 Hartree
C
v
34.714 cal/mol-K
Entropy
95.694 cal/mol-K
Dipole Moment
7.7301 Debye
Server
batch (569731)
CPU time
27061.9 sec
Geometry Sequence Energies
Step
Energy
0
-498.759196417
1
-498.759242505
2
-498.756463037
3
-498.759176673
4
-498.759375584
5
-498.758667955
6
-498.758665813
7
-498.757921955
8
-498.759403848
9
-498.759500448
10
-498.759492854
11
-498.759505796
12
-498.759504337
13
-498.759504337
14
-498.759504337
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.54689
0.08495510584
b
0.66430
0.02215866284
c
0.65901
0.02198220744
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
23.0945
0.0453
2
A
91.7135
0.9355
3
A
116.2591
0.5817
4
A
215.4456
6.5576
5
A
257.3076
2.5871
6
A
344.4278
4.4602
7
A
411.9196
0.0070
8
A
438.9672
14.5535
9
A
467.2421
3.2169
10
A
550.5902
46.0858
11
A
633.3558
12.8736
12
A
640.9905
146.4976
13
A
704.0838
32.3719
14
A
708.7893
79.7949
15
A
734.7895
9.4272
16
A
765.3339
69.3709
17
A
791.0492
146.4134
18
A
813.1707
39.9273
19
A
852.5170
0.0407
20
A
929.7030
3.3281
21
A
969.5565
17.0139
22
A
989.0633
0.0530
23
A
994.9999
15.2272
24
A
1015.8580
0.1360
25
A
1023.5649
7.1152
26
A
1043.2402
2.1365
27
A
1053.2375
6.3765
28
A
1111.6151
20.8840
29
A
1131.2761
5.2467
30
A
1161.7861
98.7031
31
A
1183.2197
0.1146
32
A
1209.3956
0.4655
33
A
1212.8230
9.5044
34
A
1224.7577
10.5729
35
A
1275.9665
69.1214
36
A
1297.1065
8.5897
37
A
1345.2725
2.2569
38
A
1382.3408
0.9113
39
A
1480.5402
28.7956
40
A
1490.8185
15.8115
41
A
1512.3607
204.8587
42
A
1533.9572
8.7268
43
A
1622.5339
12.0732
44
A
1637.6590
64.8880
45
A
1651.0350
566.7727
46
A
3086.8692
12.9295
47
A
3139.0924
1.1593
48
A
3163.4044
8.8205
49
A
3172.4627
0.7196
50
A
3179.2879
8.9741
51
A
3188.2071
24.9111
52
A
3196.4013
10.8826
53
A
3229.4758
0.4978
54
A
3642.3317
391.1515
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ