WebMO Job Summary
200969: Dimethyl Ether, 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
-155.025044226 Hartree
ZPE
0.080306 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-154.940445 Hartree
Enthalpy
-154.939500 Hartree
Free Energy
-154.969449 Hartree
C
v
12.840 cal/mol-K
Entropy
63.031 cal/mol-K
Dipole Moment
1.2738 Debye
Server
batch (203358)
CPU time
28.1 sec
Geometry Sequence Energies
Step
Energy
0
-155.016014141
1
-155.023674918
2
-155.025001953
3
-155.025043713
4
-155.025044226
5
-155.025044226
6
-155.025044226
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
39.16698
1.30646982453
b
10.01120
0.33393768698
c
8.87311
0.29597509087
Partial Charges
Atom
Symbol
Charge
1
C
-0.191808
2
O
-0.443120
3
C
-0.191808
4
H
0.158088
5
H
0.127640
6
H
0.127640
7
H
0.158088
8
H
0.127640
9
H
0.127640
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2
223.7586
0.0000
2
B1
250.0381
6.3156
3
A1
415.2768
2.6121
4
A1
958.0921
34.7215
5
B2
1136.5000
37.1180
6
A2
1174.8420
0.0000
7
B1
1209.8883
6.5519
8
B2
1215.7032
108.3886
9
A1
1279.1175
4.8257
10
B2
1484.2889
10.8880
11
A2
1509.2309
0.0000
12
A1
1517.3010
0.0576
13
B1
1518.4881
9.1713
14
B2
1527.5760
13.6672
15
A1
1549.7118
0.3225
16
B2
2974.8099
57.1489
17
A1
2989.9486
63.1170
18
B1
3021.6953
160.5708
19
A2
3025.0146
0.0000
20
B2
3133.7659
36.9378
21
A1
3135.4160
30.0592
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS.