WebMO Job Summary
124496: C8H12 anti-Bredt norbornene, 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
8
H
12
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-311.97813013 Hartree
ZPE
0.181969 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-311.789874 Hartree
Enthalpy
-311.788930 Hartree
Free Energy
-311.825922 Hartree
C
v
27.096 cal/mol-K
Entropy
77.857 cal/mol-K
Dipole Moment
1.2517 Debye
Server
batch (126935)
CPU time
1241.8 sec
Geometry Sequence Energies
Step
Energy
0
-311.965953361
1
-311.976562262
2
-311.977816514
3
-311.978078169
4
-311.978108826
5
-311.978127366
6
-311.978130130
7
-311.978130130
8
-311.978130130
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.69760
0.08998225032
b
2.50283
0.08348542244
c
2.42141
0.08076954358
Partial Charges
Atom
Symbol
Charge
1
C
-0.297207
2
C
-0.148943
3
C
0.076639
4
C
-0.318115
5
C
-0.267991
6
C
-0.094997
7
C
-0.271047
8
C
-0.302504
9
H
0.147771
10
H
0.131748
11
H
0.135845
12
H
0.134075
13
H
0.119838
14
H
0.134241
15
H
0.134476
16
H
0.148713
17
H
0.138904
18
H
0.113116
19
H
0.144733
20
H
0.140707
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
208.0697
0.1238
2
A
328.8021
0.4407
3
A
346.2032
0.1860
4
A
401.2546
1.0965
5
A
438.6109
8.4235
6
A
471.1636
3.0122
7
A
547.9131
0.6711
8
A
646.4127
29.2160
9
A
754.5855
15.6069
10
A
763.5512
12.6904
11
A
812.3809
6.2811
12
A
821.4192
0.3102
13
A
854.7863
13.4781
14
A
870.0799
5.0372
15
A
874.0644
11.0647
16
A
918.9771
44.2713
17
A
949.2961
2.4057
18
A
961.5362
1.6491
19
A
982.6030
7.9627
20
A
1018.1379
2.4809
21
A
1043.2868
3.2641
22
A
1108.8514
4.8529
23
A
1125.1613
0.5923
24
A
1129.2614
0.4345
25
A
1149.6259
1.7526
26
A
1195.3450
0.5431
27
A
1219.5302
2.8986
28
A
1244.0069
1.8728
29
A
1268.5165
0.5873
30
A
1288.2588
1.7490
31
A
1301.3516
2.1862
32
A
1319.8286
0.4646
33
A
1328.4320
1.7420
34
A
1343.4019
0.0205
35
A
1360.2792
1.5930
36
A
1392.6513
0.4634
37
A
1499.5729
0.2267
38
A
1506.6028
1.7448
39
A
1516.7821
3.7395
40
A
1522.1801
1.2863
41
A
1544.2481
0.9703
42
A
1601.6623
4.5404
43
A
3037.7297
51.6106
44
A
3039.4761
18.1906
45
A
3044.9901
23.4545
46
A
3048.2944
61.5397
47
A
3064.1748
71.2178
48
A
3070.1524
32.5152
49
A
3084.1163
4.7547
50
A
3087.1088
20.8498
51
A
3088.5182
17.5205
52
A
3105.8442
17.0717
53
A
3111.1899
75.0501
54
A
3115.0130
45.8261
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE')