WebMO Job Summary
379265: C7H14, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
14
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-275.195603467 Hartree
ZPE
0.199026 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-274.989416 Hartree
Enthalpy
-274.988472 Hartree
Free Energy
-275.027211 Hartree
C
v
28.376 cal/mol-K
Entropy
81.532 cal/mol-K
Dipole Moment
0.0778 Debye
Server
batch (390449)
CPU time
384.8 sec
Geometry Sequence Energies
Step
Energy
0
-275.192743549
1
-275.195578497
2
-275.195601949
3
-275.195603467
4
-275.195603467
5
-275.195603467
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.17821
0.13937008382
b
2.16775
0.07230835674
c
1.57387
0.05249865225
Partial Charges
Atom
Symbol
Charge
1
C
-0.252619
2
C
-0.258998
3
C
-0.254050
4
C
-0.258998
5
C
-0.252619
6
C
-0.067119
7
C
-0.444863
8
H
0.138240
9
H
0.137668
10
H
0.138240
11
H
0.115111
12
H
0.122586
13
H
0.125599
14
H
0.126227
15
H
0.128321
16
H
0.128202
17
H
0.126336
18
H
0.126227
19
H
0.128321
20
H
0.122586
21
H
0.125599
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
147.8240
0.0088
2
A"
214.8937
0.0230
3
A"
240.4395
0.0002
4
A"
306.4139
0.0000
5
A'
324.6456
0.0193
6
A'
405.4561
0.0551
7
A'
436.5817
0.1373
8
A"
447.6780
0.0160
9
A'
541.5746
0.1898
10
A'
775.8007
0.0300
11
A"
796.3692
0.0051
12
A'
852.2693
0.7015
13
A'
864.7698
0.4740
14
A"
882.6176
0.6880
15
A"
930.7513
2.3758
16
A'
978.0977
0.4144
17
A"
989.0949
1.1702
18
A'
990.5287
2.5706
19
A'
1046.3117
0.1637
20
A"
1081.8341
0.0994
21
A"
1099.3008
0.0406
22
A'
1112.7525
1.0039
23
A"
1132.7551
0.6709
24
A'
1199.9591
0.0836
25
A"
1237.7617
0.0010
26
A'
1289.2559
1.9175
27
A"
1302.1313
2.6011
28
A'
1303.9646
1.7837
29
A'
1351.6951
1.9855
30
A"
1351.8142
0.1431
31
A"
1385.3604
1.4187
32
A"
1395.0342
1.4542
33
A'
1400.5858
3.0429
34
A"
1400.9787
0.0558
35
A'
1417.3372
0.0305
36
A'
1436.5733
2.2917
37
A"
1507.3894
0.0154
38
A'
1513.7909
1.1465
39
A"
1515.3970
1.7349
40
A'
1519.1280
7.6719
41
A'
1527.7344
7.1210
42
A"
1528.9121
2.1472
43
A'
1534.5577
1.5412
44
A'
2991.3555
6.7578
45
A"
3008.3214
20.6319
46
A'
3014.8844
23.0283
47
A'
3018.7169
20.8774
48
A"
3020.1681
8.0577
49
A'
3024.5504
46.6084
50
A'
3035.2969
47.6919
51
A"
3057.7552
74.1992
52
A'
3060.6074
34.4087
53
A"
3067.3927
39.6990
54
A'
3068.0795
52.7530
55
A'
3074.4627
97.8132
56
A'
3098.6599
59.3153
57
A"
3104.1111
39.4403
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC.