WebMO Job Summary
271: C9H5O4V, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
5
O
4
V
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1590.87958384 Hartree
ZPE
0.118337 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1590.748319 Hartree
Enthalpy
-1590.747375 Hartree
Free Energy
-1590.801117 Hartree
C
v
47.482 cal/mol-K
Entropy
113.109 cal/mol-K
Dipole Moment
3.7450 Debye
Server
localhost (1347)
CPU time
3009.2 sec
Geometry Sequence Energies
Step
Energy
0
-1590.84639967
1
-1590.86903017
2
-1590.87744653
3
-1590.87863891
4
-1590.87916692
5
-1590.87941759
6
-1590.87952510
7
-1590.87958259
8
-1590.87958631
9
-1590.87958384
10
-1590.87958384
11
-1590.87958384
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.68393
0.02281344916
b
0.64066
0.02137011732
c
0.64041
0.02136177822
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-6.3067
0.2374
2
A
68.1052
0.0004
3
A
89.1655
1.0433
4
A
89.2802
1.0462
5
A
97.1697
1.1342
6
A
102.7698
0.0105
7
A
118.8069
0.1077
8
A
118.8405
0.1193
9
A
316.1848
2.5926
10
A
323.6246
0.2861
11
A
329.4715
0.2802
12
A
349.7622
0.0151
13
A
396.5928
0.5518
14
A
420.8225
7.7151
15
A
438.2729
0.9712
16
A
438.7611
0.7615
17
A
457.4629
0.0138
18
A
500.2188
31.9164
19
A
500.2964
31.7930
20
A
583.1690
1.2832
21
A
604.1074
22.9083
22
A
604.3953
14.4965
23
A
610.8995
55.5621
24
A
611.5272
48.2096
25
A
641.4964
56.6382
26
A
840.9932
42.9964
27
A
849.2026
0.0870
28
A
852.3119
3.1905
29
A
852.5991
0.6083
30
A
856.4363
26.8936
31
A
915.2039
0.0048
32
A
933.5732
0.0020
33
A
1041.5064
4.5621
34
A
1041.5889
5.1955
35
A
1093.9799
0.1532
36
A
1095.5166
0.1420
37
A
1147.2900
0.1113
38
A
1306.4060
0.0051
39
A
1408.2103
0.2825
40
A
1415.7890
0.2787
41
A
1485.9954
5.5404
42
A
1486.3343
6.8091
43
A
2029.3430
1456.5971
44
A
2029.5457
1480.3249
45
A
2040.5568
23.0712
46
A
2106.3553
520.4814
47
A
3248.8685
0.0005
48
A
3251.2878
0.0002
49
A
3264.3966
1.0138
50
A
3264.5571
0.8479
51
A
3274.6878
1.6713
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON