WebMO Job Summary
262210: C5H11(+1) anti 3-pentyl carbocation C2 (H2O, 95C), 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 SCRF=(PCM,Solvent=Water) temperature=368.0
Method
B3LYP
Stoichiometry
C
5
H
11
(1+)
Symmetry
C2
Basis
6-311+G(2d,p)
RB3LYP Energy
-196.993005027 Hartree
ZPE
0.145276 Hartree
Conditions
368.000K, 1.00000 atm
Internal Energy
-196.837429 Hartree
Enthalpy
-196.836263 Hartree
Free Energy
-196.886601 Hartree
C
v
30.266 cal/mol-K
Entropy
85.835 cal/mol-K
Dipole Moment
0.1362 Debye
Server
class (263155)
CPU time
868.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-196.993005027
1
-196.993005027
2
-196.993005027
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
19.07692
0.63633755590
b
1.96125
0.06542025817
c
1.90471
0.06353428678
Partial Charges
Atom
Symbol
Charge
1
C
-0.467683
2
C
-0.254503
3
C
0.493220
4
C
-0.254503
5
C
-0.467683
6
H
0.149864
7
H
0.148143
8
H
0.157563
9
H
0.175240
10
H
0.246924
11
H
0.195681
12
H
0.246924
13
H
0.175240
14
H
0.149864
15
H
0.148143
16
H
0.157563
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B
87.6021
1.0057
2
A
148.3272
6.0941
3
A
183.5500
2.1519
4
B
216.9600
3.3265
5
A
229.7741
0.9625
6
B
417.2447
19.8130
7
A
418.9848
0.1885
8
B
595.5965
161.8912
9
A
612.1578
1.7239
10
B
846.7968
5.3406
11
A
869.4182
23.1015
12
A
937.4200
1.0936
13
B
952.6111
11.4961
14
B
1040.9858
162.3406
15
B
1058.9452
7.7612
16
A
1069.4163
1.1935
17
A
1163.1620
3.3395
18
B
1166.6330
9.2186
19
A
1251.0093
0.4215
20
B
1255.6497
18.6542
21
B
1304.1929
0.9012
22
A
1329.9388
42.8918
23
B
1372.8928
43.1035
24
A
1394.1664
2.4924
25
B
1416.7240
2.1428
26
A
1421.0491
8.3377
27
B
1481.5057
10.2726
28
A
1485.2587
0.9618
29
B
1490.2552
26.2301
30
A
1495.0683
27.6010
31
B
1528.7698
105.0276
32
B
2794.9455
256.9630
33
A
2807.4584
9.1731
34
B
3053.4572
21.9011
35
A
3053.7826
7.0378
36
A
3086.0116
0.1081
37
B
3088.3903
7.4486
38
A
3121.9836
12.2450
39
B
3122.6393
15.1897
40
A
3129.9810
0.0927
41
B
3133.9318
14.6833
42
A
3134.2888
10.6913
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND."