WebMO Job Summary
530559: C8H13F3 C Isomer 1, 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
8
H
13
F
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-612.234623021 Hartree
ZPE
0.204858 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-612.019390 Hartree
Enthalpy
-612.018446 Hartree
Free Energy
-612.065451 Hartree
C
v
40.477 cal/mol-K
Entropy
98.930 cal/mol-K
Dipole Moment
1.9879 Debye
Server
batch (543612)
CPU time
4124.9 sec
Geometry Sequence Energies
Step
Energy
0
-612.227629772
1
-612.234484932
2
-612.234608286
3
-612.234613373
4
-612.234622582
5
-612.234623021
6
-612.234623021
7
-612.234623021
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.70960
0.05702611772
b
0.82284
0.02744698801
c
0.68363
0.02280344224
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
62.5226
0.0065
2
A
116.6020
0.8680
3
A
126.7230
0.4687
4
A
223.3620
0.6020
5
A
234.5386
0.3296
6
A
259.3035
0.4617
7
A
292.7151
0.4602
8
A
297.3592
0.1902
9
A
327.0678
0.5555
10
A
368.8127
0.9347
11
A
435.1481
0.5810
12
A
457.3969
1.2873
13
A
486.4355
1.7483
14
A
528.3872
3.0475
15
A
560.8935
4.8657
16
A
589.6838
2.7253
17
A
727.0579
3.8849
18
A
764.9670
1.4922
19
A
795.1043
0.1076
20
A
866.4728
0.9247
21
A
873.5041
2.0464
22
A
891.5965
2.1644
23
A
903.1765
2.7708
24
A
981.1312
7.8739
25
A
991.8380
3.5961
26
A
1000.8929
2.2016
27
A
1060.4711
6.3342
28
A
1096.6775
31.1357
29
A
1107.2060
80.0994
30
A
1112.3183
4.7491
31
A
1138.4630
11.5287
32
A
1163.1608
67.0301
33
A
1189.9841
140.3618
34
A
1211.4262
110.8768
35
A
1251.7850
70.9847
36
A
1253.6420
66.8853
37
A
1306.8252
6.2392
38
A
1331.4037
9.9614
39
A
1331.7836
38.1252
40
A
1358.2372
0.3677
41
A
1367.0091
1.2476
42
A
1396.7504
7.3891
43
A
1398.2702
2.8719
44
A
1403.6457
0.6542
45
A
1422.4018
0.6250
46
A
1439.7383
11.6976
47
A
1442.8142
13.1625
48
A
1511.5475
0.3130
49
A
1515.6669
2.1891
50
A
1524.3007
5.4870
51
A
1528.6131
8.5536
52
A
1530.2381
2.8054
53
A
1535.1036
7.2143
54
A
3008.1358
22.2720
55
A
3028.7958
7.7671
56
A
3036.0794
32.1051
57
A
3039.8784
13.3828
58
A
3048.8743
29.8327
59
A
3051.9394
23.0510
60
A
3058.6426
32.4850
61
A
3066.9072
48.8126
62
A
3087.4915
10.7015
63
A
3091.6675
26.1579
64
A
3100.5290
15.3025
65
A
3102.9049
86.9946
66
A
3108.2479
35.4575
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