WebMO Job Summary
262222: C6H12 3,3-dimethyl-1-butene, 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
6
H
12
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-235.919727843 Hartree
ZPE
0.163258 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-235.749408 Hartree
Enthalpy
-235.748464 Hartree
Free Energy
-235.786312 Hartree
C
v
27.216 cal/mol-K
Entropy
79.660 cal/mol-K
Dipole Moment
0.2784 Debye
Server
class (263167)
CPU time
1717.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-235.915769099
1
-235.919511184
2
-235.919715696
3
-235.919727329
4
-235.919727843
5
-235.919727843
6
-235.919727843
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.42833
0.14771318897
b
2.66664
0.08894953588
c
2.62791
0.08765764214
Partial Charges
Atom
Symbol
Charge
1
C
0.477470
2
C
-0.537192
3
H
0.119501
4
H
0.119501
5
H
0.117041
6
C
-0.417495
7
H
0.112396
8
H
0.112808
9
H
0.116140
10
C
-0.417495
11
H
0.112396
12
H
0.116140
13
H
0.112808
14
C
-0.078623
15
C
-0.317830
16
H
0.086550
17
H
0.092930
18
H
0.072953
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
-105.7935
0.2417
2
A"
226.1042
0.0738
3
A'
252.5252
0.1085
4
A"
270.4932
0.3175
5
A'
281.4569
0.0349
6
A"
298.5780
0.2323
7
A'
356.6854
0.0361
8
A"
380.9759
0.3617
9
A'
406.3964
0.0018
10
A'
518.4034
0.8219
11
A"
675.6432
11.6422
12
A'
711.0598
0.0529
13
A'
884.1767
1.8815
14
A"
929.3074
0.1214
15
A'
932.8140
0.8430
16
A"
947.3876
38.0904
17
A"
964.4365
0.1023
18
A"
1019.8459
11.6197
19
A'
1029.9558
0.1550
20
A"
1052.8108
2.2193
21
A'
1091.6199
4.4711
22
A"
1225.0583
6.1510
23
A'
1238.0216
11.7780
24
A'
1269.8031
1.8838
25
A'
1344.5307
0.0707
26
A"
1398.5879
7.0076
27
A'
1399.4132
7.9624
28
A'
1424.7117
3.7512
29
A'
1456.6553
5.5381
30
A"
1481.6336
0.0315
31
A"
1486.2926
0.1585
32
A'
1487.7232
0.1547
33
A'
1503.9976
9.0721
34
A"
1505.4625
7.1526
35
A'
1517.2616
11.5009
36
A'
1689.4182
11.0351
37
A'
3014.8642
30.8259
38
A"
3016.5435
30.3900
39
A'
3023.3093
23.7982
40
A"
3075.7624
2.0131
41
A'
3078.1855
3.8021
42
A"
3078.2827
32.4245
43
A'
3085.1068
77.2015
44
A"
3089.3051
18.4512
45
A'
3092.6138
41.6889
46
A'
3115.5312
21.3314
47
A'
3127.8544
6.3834
48
A'
3205.1546
15.6469
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA