WebMO Job Summary
485828: dimethyl ether C2H6O, 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
2
H
6
O
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-155.025051461 Hartree
ZPE
0.080324 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-154.940442 Hartree
Enthalpy
-154.939498 Hartree
Free Energy
-154.969429 Hartree
C
v
12.828 cal/mol-K
Entropy
62.993 cal/mol-K
Dipole Moment
1.2738 Debye
Server
batch (498859)
CPU time
61.7 sec
Geometry Sequence Energies
Step
Energy
0
-155.016014807
1
-155.023681590
2
-155.025009483
3
-155.025050952
4
-155.025051461
5
-155.025051461
6
-155.025051461
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
39.16409
1.30637342451
b
10.01204
0.33396570637
c
8.87362
0.29599210264
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2
224.6314
0.0000
2
B1
253.9430
6.3331
3
A1
416.0111
2.6017
4
A1
958.4130
34.7403
5
B2
1136.9680
37.3858
6
A2
1175.2733
0.0000
7
B1
1210.0320
6.5236
8
B2
1216.1856
108.1329
9
A1
1279.7581
4.8165
10
B2
1484.7045
10.9902
11
A2
1509.8609
0.0000
12
A1
1517.9872
0.0582
13
B1
1519.1000
9.2004
14
B2
1527.8426
13.5506
15
A1
1549.5624
0.3217
16
B2
2974.3370
57.1413
17
A1
2989.4485
63.1168
18
B1
3021.2686
160.5274
19
A2
3024.5115
0.0000
20
B2
3133.2374
36.9110
21
A1
3134.8879
30.0507
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV