WebMO Job Summary
418830: C7H14 cycloheptane C2, 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
7
H
14
Symmetry
C2
Basis
6-31G(d)
RB3LYP Energy
-275.183499787 Hartree
ZPE
0.200077 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-274.976388 Hartree
Enthalpy
-274.975444 Hartree
Free Energy
-275.013532 Hartree
C
v
27.564 cal/mol-K
Entropy
80.164 cal/mol-K
Dipole Moment
0.0016 Debye
Server
batch (429996)
CPU time
875 sec
Geometry Sequence Energies
Step
Energy
0
-275.179989224
1
-275.183447639
2
-275.183496598
3
-275.183499618
4
-275.183499787
5
-275.183499787
6
-275.183499787
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.09840
0.10335149926
b
2.83343
0.09451305143
c
1.69574
0.05656379788
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B
111.7822
0.0169
2
A
165.6959
0.0061
3
B
276.9207
0.0653
4
A
312.0378
0.0040
5
B
333.8898
0.0554
6
A
393.1062
0.0008
7
B
492.0527
0.2946
8
A
521.7243
0.2305
9
A
737.2581
0.0175
10
B
745.0415
1.1654
11
B
819.2442
1.9953
12
A
835.2245
0.8266
13
A
859.3791
0.6623
14
B
873.9006
0.3972
15
A
968.6490
1.6035
16
B
971.8085
2.0764
17
B
1018.3130
0.2681
18
A
1024.4142
0.0094
19
B
1041.5233
0.5639
20
A
1063.5960
0.2424
21
A
1127.6005
0.0334
22
B
1144.9171
0.1096
23
B
1218.0737
1.3281
24
A
1233.5117
0.1459
25
B
1243.4730
0.6981
26
A
1246.9846
0.7266
27
A
1321.7099
1.5480
28
B
1324.3716
1.4988
29
A
1330.2597
0.0105
30
B
1375.3328
0.1447
31
A
1396.9603
3.2337
32
B
1398.7963
1.6588
33
B
1406.0063
0.0529
34
A
1413.7013
3.7534
35
B
1418.0626
6.6103
36
A
1421.9500
0.9300
37
B
1511.8748
0.6254
38
A
1513.5885
0.3529
39
A
1516.2574
0.0061
40
B
1518.3072
4.8670
41
A
1525.3574
3.2378
42
B
1532.6207
12.5530
43
A
1540.6125
0.2130
44
A
3013.7948
14.1374
45
B
3014.1480
19.8390
46
B
3019.6299
19.7396
47
A
3020.4202
8.5229
48
A
3024.4219
2.4726
49
B
3025.2004
35.7981
50
A
3033.3059
21.6695
51
B
3048.3888
10.9645
52
A
3052.8791
93.4807
53
B
3058.4570
65.6078
54
A
3059.1078
31.6263
55
B
3064.7948
109.6474
56
A
3067.1456
5.8300
57
B
3076.2214
147.1324
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875