WebMO Job Summary
395678: C2H7O(+1) protonated ethanol, 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
7
O(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-155.404861595 Hartree
ZPE
0.091930 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-155.308203 Hartree
Enthalpy
-155.307259 Hartree
Free Energy
-155.338827 Hartree
C
v
15.492 cal/mol-K
Entropy
66.440 cal/mol-K
Dipole Moment
3.2341 Debye
Server
class (397251)
CPU time
892.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-155.389570299
1
-155.401496089
2
-155.402870795
3
-155.403255789
4
-155.403347065
5
-155.403489909
6
-155.403556656
7
-155.403810331
8
-155.404485155
9
-155.404788073
10
-155.404851353
11
-155.404860634
12
-155.404861573
13
-155.404861595
14
-155.404861595
15
-155.404861595
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
30.89424
1.03052092124
b
8.40782
0.28045468709
c
7.31790
0.24409886923
Partial Charges
Atom
Symbol
Charge
1
C
-0.044402
2
C
-0.376162
3
H
0.194967
4
H
0.156772
5
H
0.177751
6
O
-0.214017
7
H
0.357299
8
H
0.366046
9
H
0.190788
10
H
0.190958
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
191.8194
51.2055
2
A
257.7690
2.8271
3
A
364.0581
3.8138
4
A
628.6487
96.3028
5
A
713.5702
217.5685
6
A
823.8781
1.4369
7
A
920.4693
8.6069
8
A
951.4801
28.4148
9
A
1138.9491
17.7683
10
A
1198.3503
9.5178
11
A
1285.4236
2.9039
12
A
1397.4690
11.4653
13
A
1419.8276
28.6518
14
A
1474.9495
13.4333
15
A
1496.9097
4.5176
16
A
1501.2505
7.5647
17
A
1662.5241
135.4974
18
A
3036.9853
6.8168
19
A
3094.1143
2.5489
20
A
3107.6416
1.7886
21
A
3128.5743
1.0847
22
A
3184.2589
0.4131
23
A
3644.1230
172.9378
24
A
3729.4380
267.6621
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Money is a good servant but a bad master. -- French Proverb