WebMO Job Summary
261938: C3H7(+1) propyl cation, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
3
H
7
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-118.247414629 Hartree
ZPE
0.087789 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-118.154755 Hartree
Enthalpy
-118.153811 Hartree
Free Energy
-118.185648 Hartree
C
v
15.279 cal/mol-K
Entropy
67.006 cal/mol-K
Dipole Moment
0.8048 Debye
Server
class (262883)
CPU time
851.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-118.214151639
1
-118.216311996
2
-118.217760728
3
-118.185907978
4
-118.226848680
5
-118.211284274
6
-118.230132295
7
-118.236502374
8
-118.238268401
9
-118.243782971
10
-118.244608907
11
-118.246732703
12
-118.247184590
13
-118.247272746
14
-118.247301452
15
-118.247320485
16
-118.247351982
17
-118.247386469
18
-118.247402361
19
-118.247408137
20
-118.247410052
21
-118.247411813
22
-118.247413314
23
-118.247413721
24
-118.247414358
25
-118.247414629
26
-118.247414629
27
-118.247414629
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
41.25024
1.37595989823
b
8.55075
0.28522231870
c
7.72555
0.25769660957
Partial Charges
Atom
Symbol
Charge
1
C
-0.474829
2
C
0.414388
3
C
-0.474830
4
H
0.219110
5
H
0.192661
6
H
0.204923
7
H
0.253420
8
H
0.219098
9
H
0.253399
10
H
0.192660
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
145.9959
7.3154
2
A
147.0870
9.0300
3
A
423.2165
0.1123
4
A
633.3786
0.0627
5
A
717.9965
61.6858
6
A
908.7752
0.5198
7
A
971.6150
10.7141
8
A
1098.3628
75.7833
9
A
1209.3373
10.0337
10
A
1241.7060
33.8720
11
A
1284.4000
216.8304
12
A
1311.9491
7.6457
13
A
1367.8085
7.7864
14
A
1368.8556
13.2924
15
A
1440.8050
31.4343
16
A
1485.1916
17.1012
17
A
1542.5308
44.0402
18
A
2859.8381
222.6439
19
A
2872.9034
5.5981
20
A
3034.1934
56.8987
21
A
3036.4246
0.0185
22
A
3120.2925
0.4797
23
A
3153.8294
7.2636
24
A
3158.3910
8.8824
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6