WebMO Job Summary
200967: Chiral 1B H-bond, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
10
O
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-422.233616844 Hartree
ZPE
0.151824 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-422.072414 Hartree
Enthalpy
-422.071470 Hartree
Free Energy
-422.115785 Hartree
C
v
34.062 cal/mol-K
Entropy
93.270 cal/mol-K
Dipole Moment
1.6976 Debye
Server
batch (203356)
CPU time
1085.5 sec
Geometry Sequence Energies
Step
Energy
0
-422.230834540
1
-422.232406169
2
-422.232885674
3
-422.232737042
4
-422.233137453
5
-422.233262072
6
-422.233398434
7
-422.233442587
8
-422.233577906
9
-422.233609528
10
-422.233616565
11
-422.233616757
12
-422.233616844
13
-422.233616844
14
-422.233616844
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.36502
0.07888857564
b
1.82267
0.06079772694
c
1.55819
0.05197562375
Partial Charges
Atom
Symbol
Charge
1
C
0.232110
2
C
-0.459052
3
H
0.145556
4
H
0.162422
5
H
0.166575
6
C
-0.251317
7
C
-0.461427
8
H
0.142741
9
H
0.152219
10
H
0.167714
11
H
0.143771
12
H
0.154223
13
C
0.580781
14
O
-0.592389
15
H
0.415343
16
O
-0.464749
17
O
-0.641271
18
H
0.406752
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
45.5742
2.9373
2
A
103.3435
0.4974
3
A
190.2779
0.6615
4
A
231.7345
0.8961
5
A
237.9191
1.2611
6
A
252.6384
0.4664
7
A
284.6101
5.1793
8
A
319.1431
115.3054
9
A
365.3803
1.0066
10
A
380.9042
14.5878
11
A
467.9347
1.6926
12
A
533.1160
15.0247
13
A
564.6651
33.1604
14
A
618.3591
88.2087
15
A
720.7901
23.5829
16
A
771.1274
33.7364
17
A
796.1461
3.4164
18
A
885.6172
6.3940
19
A
951.8679
17.1829
20
A
1017.0122
12.2389
21
A
1057.7450
40.6331
22
A
1071.3666
23.9004
23
A
1129.7129
46.0907
24
A
1155.5136
183.5238
25
A
1193.5685
51.8577
26
A
1225.5492
54.9382
27
A
1325.0399
7.3106
28
A
1359.8529
22.6453
29
A
1388.3388
14.1976
30
A
1415.2658
56.8758
31
A
1426.4812
3.6328
32
A
1437.3111
8.3790
33
A
1501.6252
2.0127
34
A
1520.1199
8.7550
35
A
1525.6428
5.4962
36
A
1531.1923
8.0968
37
A
1541.3277
3.1964
38
A
1847.1420
204.2553
39
A
3053.6650
12.2872
40
A
3059.1330
18.8287
41
A
3061.4626
27.8730
42
A
3107.4355
4.2944
43
A
3120.9659
32.5199
44
A
3124.9888
25.2252
45
A
3142.3179
6.5498
46
A
3145.8841
34.2271
47
A
3688.0444
56.7983
48
A
3748.1007
32.0794
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Change starts when someone sees the next step. -- William Drayton