WebMO Job Summary
350788: Pentane conj. base, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
5
H
11
(1-)
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-195.711497914 Hartree
MP2 Energy
-196.37669976163 Hartree
ZPE
0.147752 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-196.222057 Hartree
Enthalpy
-196.221112 Hartree
Free Energy
-196.258982 Hartree
C
v
23.693 cal/mol-K
Entropy
79.703 cal/mol-K
Dipole Moment
2.0404 Debye
Server
batch (360124)
CPU time
370.6 sec
Geometry Sequence Energies
Step
Energy
0
-195.701499188
1
-195.711342169
2
-195.711507275
3
-195.711498291
4
-195.711490989
5
-195.711497914
6
-195.711497914
7
-195.711497914
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
18.44660
0.61531234385
b
1.97253
0.06579651847
c
1.87488
0.06253926508
Partial Charges
Atom
Symbol
Charge
1
C
-0.456766
2
C
-0.246562
3
C
-0.502438
4
C
-0.246562
5
C
-0.456766
6
H
0.118883
7
H
0.123928
8
H
0.122446
9
H
0.074213
10
H
0.035749
11
H
-0.041344
12
H
0.074213
13
H
0.035749
14
H
0.118883
15
H
0.122446
16
H
0.123928
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
110.4355
1.0062
2
A'
124.3159
20.7882
3
A'
182.5623
10.8857
4
A'
266.1070
7.0183
5
A"
270.7850
0.3980
6
A'
411.2591
0.4337
7
A"
414.7940
18.5064
8
A"
802.9064
0.2090
9
A'
813.7574
66.1820
10
A'
835.4190
58.3866
11
A'
907.0368
10.1895
12
A"
942.6399
2.0339
13
A"
1029.0497
13.7278
14
A'
1064.3319
24.8442
15
A"
1078.9957
1.3711
16
A"
1131.3192
20.7677
17
A'
1151.7243
15.9343
18
A'
1231.1415
2.9397
19
A"
1297.0810
0.3088
20
A'
1305.5431
0.6829
21
A"
1317.5107
110.8199
22
A'
1386.4571
2.4516
23
A"
1403.1533
30.7028
24
A"
1434.9073
4.6571
25
A'
1438.3180
0.6129
26
A"
1540.0600
3.7903
27
A'
1540.0679
6.9207
28
A"
1545.0998
1.0617
29
A'
1548.6744
11.1190
30
A"
1566.4223
0.9554
31
A'
1572.1688
10.4798
32
A"
2773.3189
71.1115
33
A'
2775.6074
931.2194
34
A'
2880.2769
282.8660
35
A"
2996.2049
0.9416
36
A'
2998.7790
331.1647
37
A"
3070.0407
134.1473
38
A'
3071.1330
10.4072
39
A'
3145.2588
148.9615
40
A"
3145.3671
48.1651
41
A'
3167.7606
166.7040
42
A"
3168.0059
3.3822
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN