WebMO Job Summary
379183: C4H10O (R)-2-butanol, Optimize + Vib Freq 12 proc + 10 - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
10
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-233.666924674 Hartree
ZPE
0.137151 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-233.523029 Hartree
Enthalpy
-233.522085 Hartree
Free Energy
-233.559401 Hartree
C
v
23.729 cal/mol-K
Entropy
78.538 cal/mol-K
Dipole Moment
1.5812 Debye
Server
batch (390367)
CPU time
470.6 sec
Geometry Sequence Energies
Step
Energy
0
-233.663250904
1
-233.666766451
2
-233.666892835
3
-233.666912496
4
-233.666919404
5
-233.666922486
6
-233.666924441
7
-233.666924674
8
-233.666924674
9
-233.666924674
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.11054
0.27053849367
b
3.41201
0.11381240285
c
2.64374
0.08818567410
Partial Charges
Atom
Symbol
Charge
1
C
-0.443302
2
C
0.141345
3
C
-0.248771
4
C
-0.465092
5
H
0.152494
6
H
0.142377
7
H
0.137851
8
H
0.140381
9
H
0.128941
10
H
0.105001
11
O
-0.627269
12
H
0.390718
13
H
0.155151
14
H
0.137903
15
H
0.152273
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
105.7922
1.3770
2
A
225.0635
0.8911
3
A
232.5243
16.9910
4
A
248.4530
4.2528
5
A
315.9272
102.9934
6
A
377.5037
9.4397
7
A
465.7618
4.5640
8
A
488.7676
9.1628
9
A
775.7776
0.7606
10
A
828.7958
2.8882
11
A
934.1528
19.6536
12
A
992.5167
6.9257
13
A
1017.3353
8.0443
14
A
1029.6936
42.4490
15
A
1095.4426
6.6314
16
A
1169.4251
11.4880
17
A
1199.1761
17.0545
18
A
1287.9008
56.9976
19
A
1315.2206
7.0658
20
A
1349.7291
15.2106
21
A
1410.0997
9.9954
22
A
1424.6202
7.1256
23
A
1435.2651
6.6809
24
A
1457.4821
12.5019
25
A
1505.2372
0.5311
26
A
1515.9242
4.0211
27
A
1529.8032
5.0920
28
A
1531.0532
2.2278
29
A
1542.0351
5.8838
30
A
2961.0089
60.1279
31
A
3035.8595
8.4430
32
A
3038.4935
41.6642
33
A
3056.2363
22.1101
34
A
3072.2849
7.1667
35
A
3102.0370
56.0508
36
A
3115.9175
30.7994
37
A
3125.5173
39.6624
38
A
3134.3706
28.1401
39
A
3754.3343
7.1291
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS