WebMO Job Summary
238673: C5H5N pyridine, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
5
H
5
N
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-248.35794424 Hartree
ZPE
0.088397 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-248.265266 Hartree
Enthalpy
-248.264322 Hartree
Free Energy
-248.296289 Hartree
C
v
16.175 cal/mol-K
Entropy
67.280 cal/mol-K
Dipole Moment
2.3120 Debye
Server
class (239577)
CPU time
425.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-248.357772907
1
-248.357942552
2
-248.357944240
3
-248.357944240
4
-248.357944240
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.06842
0.20242070266
b
5.85214
0.19520637841
c
2.97916
0.09937408099
Partial Charges
Atom
Symbol
Charge
1
C
-0.025054
2
C
-0.009566
3
C
-0.097161
4
C
-0.009566
5
C
-0.025054
6
N
-0.298083
7
H
0.095948
8
H
0.090815
9
H
0.090958
10
H
0.090815
11
H
0.095948
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A2
383.3052
0.0000
2
B1
418.8860
3.8486
3
A1
618.4113
4.1193
4
B2
671.0251
0.2156
5
B1
714.8632
67.6026
6
B1
762.5189
7.1996
7
A2
890.9042
0.0000
8
B1
956.6211
0.0230
9
A2
1001.4446
0.0000
10
B1
1009.0662
0.0065
11
A1
1010.5791
4.8029
12
A1
1050.0652
7.8705
13
B2
1076.6653
0.0445
14
A1
1094.0190
3.2841
15
B2
1171.1013
2.6823
16
A1
1241.4014
4.0540
17
B2
1276.5598
0.0545
18
B2
1390.5212
0.1432
19
B2
1475.1607
26.6434
20
A1
1516.5805
2.2033
21
B2
1616.6164
9.2370
22
A1
1622.5273
23.7656
23
B2
3144.8254
26.5143
24
A1
3147.1440
3.9996
25
A1
3167.8301
4.6124
26
B2
3182.8122
24.2247
27
A1
3190.4945
6.8350
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
E PUR SI MUOVE -- GALILEO GALILEI