WebMO Job Summary
522: C7H11N, Optimize + Vib Freq - Gaussian
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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
7
H
11
N
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-328.02649961 Hartree
ZPE
0.165471 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-327.852558 Hartree
Enthalpy
-327.851614 Hartree
Free Energy
-327.893319 Hartree
C
v
32.042 cal/mol-K
Entropy
87.776 cal/mol-K
Dipole Moment
2.4994 Debye
Server
localhost (300)
CPU time
768.8 sec
Geometry Sequence Energies
Step
Energy
0
-327.982225070
1
-328.014285902
2
-328.023489963
3
-328.023480063
4
-328.026033290
5
-328.026343289
6
-328.026414844
7
-328.026472310
8
-328.026491492
9
-328.026499076
10
-328.026499432
11
-328.026499550
12
-328.026499590
13
-328.026499610
14
-328.026499610
15
-328.026499610
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.82984
0.12774971144
b
1.54794
0.05163372055
c
1.46141
0.04874739044
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
99.2268
3.9757
2
A
173.0484
0.0557
3
A
211.4537
1.0411
4
A
233.9198
0.0080
5
A
255.5186
0.7664
6
A
290.0783
1.1090
7
A
310.6738
6.8059
8
A
325.4345
1.3873
9
A
428.1405
5.7484
10
A
556.5568
7.0706
11
A
587.0616
4.4136
12
A
591.8693
0.4891
13
A
694.7231
14.7603
14
A
768.9571
37.6774
15
A
860.8669
1.5440
16
A
893.4818
0.0839
17
A
898.3825
0.5808
18
A
920.3241
7.5988
19
A
966.6935
0.8431
20
A
967.5933
7.3433
21
A
1031.8791
0.1503
22
A
1075.2677
1.9670
23
A
1122.2992
1.6498
24
A
1136.3884
2.3722
25
A
1170.3096
2.6269
26
A
1206.5203
6.3330
27
A
1245.7494
1.1602
28
A
1286.0625
13.2824
29
A
1348.4245
3.0201
30
A
1413.2285
1.2400
31
A
1429.0634
10.0030
32
A
1443.1387
6.1475
33
A
1476.9101
4.4474
34
A
1513.0166
2.6834
35
A
1515.3348
0.8505
36
A
1517.9212
6.8833
37
A
1528.5290
3.1436
38
A
1533.0621
15.2648
39
A
1537.0043
4.7391
40
A
1676.3254
2.1483
41
A
3045.2413
29.3670
42
A
3048.0848
85.0091
43
A
3049.1027
5.0094
44
A
3106.1415
25.6300
45
A
3112.9189
16.0866
46
A
3114.8339
35.5055
47
A
3130.6212
7.6219
48
A
3133.6591
33.1337
49
A
3184.8491
3.2470
50
A
3220.8503
3.7498
51
A
3246.5472
14.8645
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD