WebMO Job Summary
379421: C4H10O, Optimize + Vib Freq - 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
-233.666200588 Hartree
ZPE
0.137221 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-233.522250 Hartree
Enthalpy
-233.521306 Hartree
Free Energy
-233.558615 Hartree
C
v
23.686 cal/mol-K
Entropy
78.523 cal/mol-K
Dipole Moment
1.5942 Debye
Server
batch (390606)
CPU time
251.2 sec
Geometry Sequence Energies
Step
Energy
0
-233.652936876
1
-233.664685565
2
-233.665999079
3
-233.666173799
4
-233.666189769
5
-233.666200588
6
-233.666200588
7
-233.666200588
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.71334
0.25728932781
b
3.41587
0.11394115859
c
2.61184
0.08712160464
Partial Charges
Atom
Symbol
Charge
1
C
-0.453007
2
C
-0.266634
3
C
0.153721
4
C
-0.447056
5
H
0.157774
6
H
0.150452
7
H
0.142104
8
O
-0.627869
9
H
0.383979
10
H
0.105150
11
H
0.117086
12
H
0.142637
13
H
0.147323
14
H
0.143311
15
H
0.151030
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
106.9589
0.2269
2
A
211.1303
0.4423
3
A
247.4515
6.2023
4
A
255.9229
0.2784
5
A
316.3014
115.5209
6
A
397.8209
5.2356
7
A
427.8283
3.3144
8
A
498.9588
10.6693
9
A
784.7458
3.1250
10
A
834.8150
2.4894
11
A
935.8026
12.8783
12
A
983.3561
4.3337
13
A
1006.6212
36.1610
14
A
1056.7252
12.9077
15
A
1112.4578
5.5338
16
A
1157.8753
32.8618
17
A
1204.3190
16.6492
18
A
1286.1680
59.3984
19
A
1308.6353
12.4344
20
A
1352.9048
5.4988
21
A
1410.6244
7.3528
22
A
1420.5183
7.3253
23
A
1440.7140
3.5973
24
A
1466.1383
24.8873
25
A
1514.1802
1.3201
26
A
1516.6039
3.8467
27
A
1529.3020
5.1144
28
A
1535.2412
2.5636
29
A
1538.4773
4.3780
30
A
2958.1091
62.9315
31
A
3012.5580
44.0093
32
A
3046.9310
22.1776
33
A
3057.7134
10.9485
34
A
3066.4182
24.5757
35
A
3111.0422
44.6523
36
A
3119.4014
40.4007
37
A
3127.7447
33.3627
38
A
3137.6869
23.8729
39
A
3736.9573
5.7109
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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