WebMO Job Summary
556239: C10H12O4 D-A product higher isomer, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
10
H
12
O
4
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-689.170433609 Hartree
ZPE
0.211005 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-688.946966 Hartree
Enthalpy
-688.946022 Hartree
Free Energy
-688.998346 Hartree
C
v
48.155 cal/mol-K
Entropy
110.125 cal/mol-K
Dipole Moment
5.7353 Debye
Server
batch (569302)
CPU time
4477.2 sec
Geometry Sequence Energies
Step
Energy
0
-689.170433609
1
-689.170433609
2
-689.170433609
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.10155
0.03674375291
b
0.59370
0.01980370033
c
0.45974
0.01533527571
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
34.4470
0.1726
2
A
75.7402
0.8805
3
A
117.0455
0.9026
4
A
140.3271
2.3768
5
A
163.3970
3.5807
6
A
193.9808
2.3293
7
A
216.8776
2.7489
8
A
245.0348
0.7989
9
A
293.0162
8.0352
10
A
328.1833
93.1571
11
A
349.9726
13.8199
12
A
360.9691
27.9515
13
A
385.8392
10.0547
14
A
401.4144
9.2084
15
A
471.5232
17.5288
16
A
501.5972
8.8504
17
A
554.8797
12.6450
18
A
585.6926
1.9202
19
A
623.8635
3.3501
20
A
645.8338
12.0443
21
A
674.2794
10.2982
22
A
724.8107
0.5105
23
A
747.9630
16.9253
24
A
789.6654
9.0814
25
A
809.7344
8.0181
26
A
880.0938
1.5900
27
A
917.8916
0.6415
28
A
925.9885
8.9502
29
A
955.0558
97.4629
30
A
980.1073
0.4300
31
A
1016.3468
17.2024
32
A
1033.6056
209.8449
33
A
1054.5813
6.1794
34
A
1056.2380
52.9215
35
A
1085.1167
49.3029
36
A
1099.4847
15.1620
37
A
1113.7997
37.2200
38
A
1136.6987
1.3753
39
A
1179.8476
9.8163
40
A
1204.4481
30.3853
41
A
1229.2655
100.8076
42
A
1238.1970
78.2340
43
A
1250.6522
16.4376
44
A
1263.1690
5.2346
45
A
1293.1663
45.4586
46
A
1302.0068
1.5922
47
A
1332.3399
28.4125
48
A
1361.9254
1.7307
49
A
1363.1074
5.9330
50
A
1384.4786
3.3546
51
A
1409.9805
7.6348
52
A
1427.3526
9.8471
53
A
1440.3441
23.8700
54
A
1450.9009
3.8481
55
A
1522.0631
6.1579
56
A
1530.5172
5.0037
57
A
1534.6057
6.5382
58
A
1703.8694
0.8367
59
A
1862.2735
506.9002
60
A
1932.0527
94.2133
61
A
2954.6477
37.5609
62
A
2988.1534
16.7672
63
A
3006.9456
64.4780
64
A
3061.2550
22.3499
65
A
3077.3588
4.4896
66
A
3091.1717
9.7864
67
A
3126.5694
21.2866
68
A
3145.8975
15.1126
69
A
3160.2604
4.0282
70
A
3172.5303
2.7629
71
A
3193.1603
19.7515
72
A
3735.0569
12.4617
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