WebMO Job Summary
610709: C8H10O4, 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
8
H
10
O
4
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-611.705478312 Hartree
ZPE
0.172537 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-611.519511 Hartree
Enthalpy
-611.518567 Hartree
Free Energy
-611.575854 Hartree
C
v
45.403 cal/mol-K
Entropy
120.570 cal/mol-K
Dipole Moment
4.7494 Debye
Server
default (2770173)
CPU time
4127.6 sec
Geometry Sequence Energies
Step
Energy
0
-611.665268250
1
-611.698128946
2
-611.703093357
3
-611.698154259
4
-611.705208627
5
-611.705187506
6
-611.704683791
7
-611.704513627
8
-611.705300897
9
-611.705467443
10
-611.705473867
11
-611.705477575
12
-611.705478051
13
-611.705478200
14
-611.705478281
15
-611.705478312
16
-611.705478312
17
-611.705478312
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.76408
0.05884337491
b
0.36501
0.01217542304
c
0.33575
0.01119941450
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
18.2032
1.5871
2
A
38.3492
0.8761
3
A
50.1479
1.0070
4
A
77.9460
0.2760
5
A
87.8832
3.3602
6
A
97.4498
0.1611
7
A
110.7696
1.3149
8
A
212.8426
3.5475
9
A
223.6697
0.3571
10
A
247.1451
2.6075
11
A
271.2362
2.7330
12
A
296.7150
2.8767
13
A
329.4918
13.5052
14
A
375.8808
4.8424
15
A
414.5145
1.7401
16
A
448.8737
2.9161
17
A
576.1845
2.7547
18
A
596.9985
27.0511
19
A
634.8314
5.0313
20
A
738.2596
19.1048
21
A
749.9178
16.7311
22
A
756.9254
7.0861
23
A
808.6414
8.8731
24
A
820.9700
1.6694
25
A
872.2730
9.7813
26
A
922.0384
16.9650
27
A
977.4361
4.1337
28
A
1045.7691
91.5254
29
A
1087.6820
61.3622
30
A
1128.1247
34.7833
31
A
1128.5980
43.4654
32
A
1180.2788
55.9087
33
A
1209.5059
4.9922
34
A
1259.8271
221.8606
35
A
1278.7984
1049.5295
36
A
1342.2088
45.8892
37
A
1344.0567
63.9516
38
A
1419.2326
6.3052
39
A
1423.1448
32.3765
40
A
1443.9381
4.9427
41
A
1445.6513
20.5527
42
A
1516.1031
11.0365
43
A
1517.4618
3.4926
44
A
1518.9385
5.1928
45
A
1524.6699
3.7102
46
A
1535.9998
8.0504
47
A
1539.8455
8.2364
48
A
1795.2352
239.9431
49
A
1814.3662
351.2371
50
A
2322.9792
2.5569
51
A
3060.7138
10.8103
52
A
3063.5243
14.3572
53
A
3084.9268
18.3096
54
A
3099.3101
21.0494
55
A
3126.7576
4.8270
56
A
3132.1842
23.7653
57
A
3133.8219
20.1348
58
A
3141.5402
3.3178
59
A
3151.0205
39.8614
60
A
3163.1641
23.7410
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE".