WebMO Job Summary
610410: C14H10, 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
14
H
10
Symmetry
D2H
Basis
6-31G(d)
RB3LYP Energy
-539.462235247 Hartree
ZPE
0.191784 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-539.259342 Hartree
Enthalpy
-539.258398 Hartree
Free Energy
-539.308619 Hartree
C
v
43.411 cal/mol-K
Entropy
105.699 cal/mol-K
Dipole Moment
0.0000 Debye
Server
default (2765607)
CPU time
782.5 sec
Geometry Sequence Energies
Step
Energy
0
-539.439817883
1
-539.461214590
2
-539.462194065
3
-539.462235247
4
-539.462235247
5
-539.462235247
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.83814
0.09467016011
b
0.24811
0.00827605877
c
0.22817
0.00761093196
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
AU
18.8056
0.0000
2
B2U
44.3173
0.3976
3
B3U
52.0719
0.8055
4
B2G
142.5605
0.0000
5
B3G
143.9070
0.0000
6
AG
260.5674
0.0000
7
B3U
290.2132
0.0736
8
B2G
406.6043
0.0000
9
AU
412.3408
0.0000
10
B1G
413.6571
0.0000
11
B2U
473.8657
1.6899
12
B3U
529.3972
8.2683
13
B3G
539.3313
0.0000
14
B1U
547.3702
16.3997
15
B2G
561.5568
0.0000
16
B2U
635.4878
0.0001
17
B3G
638.0151
0.0000
18
B2G
703.8863
0.0000
19
B3U
704.7411
41.0432
20
AG
716.4099
0.0000
21
B2G
771.3529
0.0000
22
B3U
774.1856
74.5523
23
AU
855.0434
0.0000
24
B1G
855.3266
0.0000
25
B1U
859.5691
1.7434
26
B2G
925.7060
0.0000
27
B3U
927.2296
6.0215
28
AU
966.9740
0.0000
29
B1G
967.0831
0.0000
30
B2G
996.1557
0.0000
31
B3U
996.1703
0.1663
32
B1U
1016.1930
0.1723
33
AG
1016.5097
0.0000
34
AG
1054.8401
0.0000
35
B1U
1057.4452
5.1962
36
B3G
1109.0109
0.0000
37
B2U
1110.2119
7.6432
38
AG
1167.4453
0.0000
39
B3G
1193.8622
0.0000
40
B2U
1193.8719
0.0004
41
B1U
1211.0732
0.2548
42
AG
1212.7692
0.0000
43
B3G
1327.0701
0.0000
44
B2U
1330.9375
0.0073
45
B1U
1350.9016
6.3957
46
B3G
1364.8626
0.0000
47
B2U
1365.2744
0.6508
48
B3G
1487.7141
0.0000
49
B2U
1490.2128
8.4517
50
AG
1533.5908
0.0000
51
B1U
1551.8047
48.4508
52
B3G
1625.7611
0.0000
53
B2U
1627.2905
3.0737
54
AG
1654.7364
0.0000
55
B1U
1663.0877
27.6207
56
AG
2313.6636
0.0000
57
B1U
3183.7820
3.7457
58
AG
3183.8523
0.0000
59
B3G
3192.8167
0.0000
60
B2U
3192.8568
16.6656
61
B1U
3204.4119
58.4561
62
AG
3204.5247
0.0000
63
B3G
3213.4579
0.0000
64
B2U
3213.6708
49.2388
65
B1U
3216.9892
18.3252
66
AG
3217.2520
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON