WebMO Job Summary
262089: C6H14O (R)-2-ethoxybutane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol)
Method
B3LYP
Stoichiometry
C
6
H
14
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-312.393853227 Hartree
ZPE
0.191925 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-312.192477 Hartree
Enthalpy
-312.191533 Hartree
Free Energy
-312.236200 Hartree
C
v
33.505 cal/mol-K
Entropy
94.010 cal/mol-K
Dipole Moment
1.8383 Debye
Server
class (263034)
CPU time
10922.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-312.358668747
1
-312.382229596
2
-312.385873403
3
-312.389086880
4
-312.390026678
5
-312.390722853
6
-312.391056389
7
-312.391284284
8
-312.391466896
9
-312.391640040
10
-312.371871113
11
-312.392997641
12
-312.389953917
13
-312.392759829
14
-312.393317837
15
-312.392472244
16
-312.393723626
17
-312.393785574
18
-312.393828527
19
-312.393842617
20
-312.393852916
21
-312.393853199
22
-312.393853227
23
-312.393853227
24
-312.393853227
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.18540
0.10625350688
b
1.78135
0.05941944010
c
1.29370
0.04315318700
Partial Charges
Atom
Symbol
Charge
1
C
-0.526140
2
C
0.307599
3
C
-0.110974
4
C
-0.467482
5
H
0.119264
6
H
0.117129
7
H
0.121594
8
H
0.107433
9
H
0.106443
10
H
0.081765
11
O
-0.410734
12
C
0.017276
13
C
-0.434090
14
H
0.120744
15
H
0.121126
16
H
0.128047
17
H
0.104262
18
H
0.104450
19
H
0.130034
20
H
0.131205
21
H
0.131048
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
45.4067
0.4457
2
A
80.6221
3.0762
3
A
146.1932
3.2458
4
A
205.1082
1.3317
5
A
225.3424
1.7053
6
A
232.6504
2.0165
7
A
250.4602
0.2798
8
A
256.4623
2.0073
9
A
345.8227
4.0342
10
A
398.1637
3.2982
11
A
483.8122
6.4865
12
A
564.5291
1.2001
13
A
759.8486
5.5668
14
A
805.4362
4.0213
15
A
824.2482
0.7768
16
A
861.1130
15.5159
17
A
937.9915
18.4840
18
A
977.0678
15.9970
19
A
999.2706
23.4643
20
A
1023.6671
9.5585
21
A
1058.0399
153.7161
22
A
1114.5134
15.7113
23
A
1123.6623
16.4474
24
A
1162.0049
138.0273
25
A
1174.7838
8.6008
26
A
1191.3575
7.2680
27
A
1297.1591
7.6445
28
A
1304.2057
1.4818
29
A
1330.7954
3.7446
30
A
1387.8812
3.6853
31
A
1394.7370
3.5562
32
A
1398.2404
11.1858
33
A
1402.0545
7.4176
34
A
1407.5689
3.2596
35
A
1419.3627
27.1742
36
A
1474.8651
8.8025
37
A
1478.7710
0.5324
38
A
1482.9666
3.8367
39
A
1487.3346
14.9099
40
A
1487.8099
4.5265
41
A
1493.3178
2.0053
42
A
1498.8809
19.2186
43
A
1521.2259
3.2369
44
A
2994.2545
55.4434
45
A
3016.4610
27.2799
46
A
3022.1181
26.2591
47
A
3023.2391
50.2817
48
A
3025.8412
36.3026
49
A
3028.4392
35.6795
50
A
3030.2321
58.1647
51
A
3047.9152
37.2615
52
A
3078.3718
67.5276
53
A
3090.2657
8.4977
54
A
3092.1297
99.7803
55
A
3092.9231
48.8481
56
A
3093.7615
91.9063
57
A
3094.5738
31.8313
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS')