WebMO Job Summary
391130: C2H8O2 dimethyl ether water dimer, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
8
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-231.549011592 Hartree
ZPE
0.103546 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-231.437584 Hartree
Enthalpy
-231.436640 Hartree
Free Energy
-231.477806 Hartree
C
v
23.406 cal/mol-K
Entropy
86.641 cal/mol-K
Dipole Moment
2.8577 Debye
Server
class (392708)
CPU time
433 sec
Geometry Sequence Energies
Step
Energy (au)
0
-231.548905328
1
-231.549006134
2
-231.549011592
3
-231.549011592
4
-231.549011592
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.32484
0.31104318175
b
3.36149
0.11212723704
c
2.63278
0.08782008786
Partial Charges
Atom
Symbol
Charge
1
C
-0.136793
2
O
-0.437994
3
C
-0.136793
4
H
0.129471
5
H
0.117456
6
H
0.110983
7
H
0.129471
8
H
0.110983
9
H
0.117456
10
H
0.370443
11
O
-0.636960
12
H
0.262277
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
45.2339
9.1907
2
A'
47.8308
10.8220
3
A"
117.9061
121.0362
4
A'
156.1522
3.1588
5
A"
195.6837
0.0944
6
A'
246.4242
20.8401
7
A'
345.8906
94.2415
8
A'
417.3260
8.6816
9
A"
645.8316
70.9261
10
A'
919.1818
52.7332
11
A"
1103.1154
75.9663
12
A"
1160.7359
0.1969
13
A"
1181.9150
68.3604
14
A'
1192.3754
5.3501
15
A'
1269.2949
6.6947
16
A"
1460.2976
1.2014
17
A"
1482.8212
0.0677
18
A'
1487.4454
0.7276
19
A'
1492.1584
17.7125
20
A"
1495.0891
12.8116
21
A'
1510.9040
4.9212
22
A'
1643.8529
42.0069
23
A"
2984.5304
46.7962
24
A'
2992.7959
63.5894
25
A'
3036.9696
93.5466
26
A"
3041.6709
0.0016
27
A"
3123.4924
18.6694
28
A'
3124.4564
15.3377
29
A'
3648.1469
476.3049
30
A'
3882.0654
84.7843
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE