WebMO Job Summary
114: C6H12Pt 631g, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/genecp OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
12
Pt
Symmetry
D3H
RB3LYP Energy
-355.001294118 Hartree
ZPE
0.162648 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-354.828506 Hartree
Enthalpy
-354.827562 Hartree
Free Energy
-354.873250 Hartree
C
v
36.116 cal/mol-K
Entropy
96.157 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (2956)
CPU time
68.6 sec
Geometry Sequence Energies
Step
Energy
0
-355.001294118
1
-355.001294118
2
-355.001294118
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.19140
0.07309723582
b
2.19140
0.07309723582
c
1.14660
0.03824645916
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E"
94.3450
0.0000
2
E"
94.3450
0.0000
3
A1"
105.8025
0.0000
4
E'
123.1268
18.2285
5
E'
123.1270
18.2278
6
A2"
154.5079
3.2645
7
E'
289.5309
15.6919
8
E'
289.5310
15.6918
9
A1'
357.9970
0.0000
10
A2'
420.9325
0.0000
11
E'
444.8295
0.3027
12
E'
444.8295
0.3027
13
E"
684.1794
0.0000
14
E"
684.1794
0.0000
15
A2"
719.9540
0.1008
16
E"
830.8290
0.0000
17
E"
830.8290
0.0000
18
A2"
837.6411
1.6447
19
E'
943.4216
2.4788
20
E'
943.4216
2.4785
21
A2'
963.3197
0.0000
22
E"
972.1359
0.0000
23
E"
972.1359
0.0000
24
A1"
974.0556
0.0000
25
E'
984.8017
1.4863
26
E'
984.8017
1.4863
27
A1'
996.6970
0.0000
28
A1"
1235.9917
0.0000
29
E"
1247.6486
0.0000
30
E"
1247.6486
0.0000
31
E'
1269.7849
32.4077
32
E'
1269.7849
32.4059
33
A1'
1278.7039
0.0000
34
A2'
1483.1830
0.0000
35
E'
1487.7321
2.7801
36
E'
1487.7321
2.7802
37
E'
1574.4778
1.2603
38
E'
1574.4778
1.2605
39
A1'
1578.9489
0.0000
40
A2'
3152.4528
0.0000
41
E'
3155.1334
19.3152
42
E'
3155.1334
19.3151
43
A1'
3162.4911
0.0000
44
E'
3162.5348
4.6097
45
E'
3162.5348
4.6100
46
A1"
3228.5127
0.0000
47
E"
3229.6556
0.0000
48
E"
3229.6556
0.0000
49
E"
3251.1301
0.0000
50
E"
3251.1301
0.0000
51
A2"
3252.2686
32.5376
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE