WebMO Job Summary
324310: sec-Butyl formate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
10
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-347.010442233 Hartree
ZPE
0.147998 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-346.854169 Hartree
Enthalpy
-346.853225 Hartree
Free Energy
-346.895036 Hartree
C
v
28.851 cal/mol-K
Entropy
87.999 cal/mol-K
Dipole Moment
1.9127 Debye
Server
batch (332064)
CPU time
983.9 sec
Geometry Sequence Energies
Step
Energy
0
-346.950598942
1
-346.980582507
2
-347.000996898
3
-347.003258898
4
-347.003983599
5
-347.004002408
6
-347.004138087
7
-347.004148246
8
-347.004151285
9
-347.004168784
10
-347.005190806
11
-347.000518213
12
-347.006069398
13
-347.009127307
14
-347.005015198
15
-347.009817071
16
-347.008470686
17
-347.010108093
18
-347.010343293
19
-347.010433367
20
-347.010413528
21
-347.010442233
22
-347.010442233
23
-347.010442233
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.20275
0.10683224059
b
2.22170
0.07410793503
c
1.72393
0.05750411506
Partial Charges
Atom
Symbol
Charge
1
C
0.137992
2
C
-0.472005
3
H
0.154913
4
H
0.186527
5
H
0.148349
6
C
-0.278638
7
C
-0.446919
8
H
0.149024
9
H
0.154439
10
H
0.141765
11
H
0.137687
12
H
0.175076
13
O
-0.433554
14
C
0.393386
15
O
-0.424725
16
H
0.132718
17
H
0.143964
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
64.7878
1.1510
2
A
136.5243
1.2309
3
A
193.7467
2.1600
4
A
215.6725
2.0554
5
A
225.6632
5.4201
6
A
245.6037
1.2027
7
A
273.9916
7.2782
8
A
381.5082
7.3346
9
A
462.3385
3.4827
10
A
502.5174
10.4339
11
A
733.4414
2.9820
12
A
793.2573
13.8909
13
A
832.6182
2.5405
14
A
879.2777
14.3657
15
A
985.8597
6.5758
16
A
1016.3529
7.7815
17
A
1037.0720
1.3361
18
A
1041.0479
1.2262
19
A
1143.4515
8.0135
20
A
1164.5543
3.5838
21
A
1208.8021
72.1875
22
A
1215.7512
287.6503
23
A
1321.4636
15.7456
24
A
1351.7271
3.4756
25
A
1414.5223
3.0627
26
A
1424.0420
5.3386
27
A
1433.2172
3.1275
28
A
1435.1605
12.1687
29
A
1443.8261
1.8511
30
A
1513.1725
0.4630
31
A
1518.6041
9.8167
32
A
1529.4790
5.0109
33
A
1535.1133
7.3023
34
A
1538.4932
3.8109
35
A
1818.9198
240.6090
36
A
3045.1971
89.6130
37
A
3046.8512
12.9804
38
A
3050.4951
25.0028
39
A
3062.6520
19.9131
40
A
3074.7911
23.6516
41
A
3106.7934
7.9896
42
A
3124.8863
40.0836
43
A
3125.3288
4.3544
44
A
3130.4132
46.3575
45
A
3164.7040
12.8672
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934