WebMO Job Summary
199663: C7H10N2 4-dimethylaminopyridine Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
7
H
10
N
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-382.369377032 Hartree
ZPE
0.161090 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-382.199648 Hartree
Enthalpy
-382.198704 Hartree
Free Energy
-382.241917 Hartree
C
v
31.787 cal/mol-K
Entropy
90.950 cal/mol-K
Dipole Moment
4.7331 Debye
Server
class (200713)
CPU time
1703.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-382.369377032
1
-382.369377032
2
-382.369377032
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.62310
0.12085360733
b
1.22278
0.04078755043
c
0.92606
0.03089003660
Partial Charges
Atom
Symbol
Charge
1
C
-0.302141
2
N
-0.067203
3
C
0.352478
4
C
-0.100687
5
C
-0.118469
6
N
-0.337310
7
C
-0.118469
8
C
-0.100687
9
H
0.080261
10
H
0.087027
11
H
0.087027
12
H
0.080261
13
C
-0.302141
14
H
0.119302
15
H
0.133147
16
H
0.127577
17
H
0.127577
18
H
0.133147
19
H
0.119302
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
82.6099
0.0109
2
A'
90.6136
5.1153
3
A'
141.3013
0.0728
4
A"
168.0714
0.1684
5
A'
265.8840
8.0890
6
A"
266.9189
0.0554
7
A'
393.3811
0.3675
8
A"
405.4008
0.0142
9
A"
479.8050
2.7057
10
A'
538.9535
16.4553
11
A'
553.2124
4.2445
12
A"
683.1926
0.2261
13
A'
750.3232
0.7650
14
A'
761.5815
8.9184
15
A'
813.9277
51.1095
16
A"
827.0443
0.0029
17
A'
962.8442
9.0154
18
A'
965.2973
8.8542
19
A"
995.2046
0.0003
20
A'
1005.9468
50.3492
21
A"
1078.7268
21.5465
22
A'
1091.6629
0.0258
23
A"
1129.9864
3.4018
24
A"
1134.7160
0.4995
25
A'
1145.5252
20.9816
26
A'
1199.8944
5.7641
27
A"
1246.2986
35.3172
28
A'
1256.2028
30.4263
29
A"
1309.9364
0.3745
30
A"
1380.5808
7.2361
31
A'
1387.1304
125.3208
32
A"
1448.0513
0.8825
33
A"
1462.2006
1.2994
34
A"
1486.5245
2.5734
35
A'
1486.6371
17.5826
36
A'
1493.8206
19.2719
37
A"
1512.2157
3.7540
38
A'
1527.6793
13.6645
39
A'
1544.8160
116.5539
40
A"
1579.9115
44.2326
41
A'
1634.8861
306.1355
42
A"
2979.6673
68.7927
43
A'
2985.8744
74.0896
44
A"
3057.0758
14.3065
45
A'
3057.9395
42.5891
46
A"
3116.9279
2.4954
47
A'
3128.3509
32.5555
48
A"
3137.3849
37.6433
49
A'
3140.3503
10.7309
50
A'
3208.8659
3.4887
51
A"
3209.0197
14.3784
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964