WebMO Job Summary
198896: C2H5O ethoxy radical, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
2
H
5
O(2)
Symmetry
CS
Basis
6-311+G(2d,p)
UB3LYP Energy
-154.425859924 Hartree
ZPE
0.063936 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-154.357414 Hartree
Enthalpy
-154.356470 Hartree
Free Energy
-154.388351 Hartree
C
v
13.382 cal/mol-K
Entropy
67.099 cal/mol-K
Dipole Moment
2.2119 Debye
Server
class (199937)
CPU time
207.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-154.415771236
1
-154.424056454
2
-154.425713446
3
-154.425849884
4
-154.425859924
5
-154.425859924
6
-154.425859924
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
39.97929
1.33356556955
b
9.54459
0.31837325274
c
8.50419
0.28366924427
Partial Charges
Atom
Symbol
Charge
1
C
-0.065181
2
C
-0.306705
3
H
0.111952
4
H
0.123433
5
H
0.123433
6
O
-0.256978
7
H
0.135023
8
H
0.135023
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
113.2592
11.0848
2
A"
263.0577
17.0993
3
A'
434.3319
6.7738
4
A"
864.7802
0.0009
5
A'
885.7421
0.4928
6
A'
1064.9695
15.8566
7
A'
1097.3094
7.0487
8
A"
1238.5007
0.0014
9
A'
1330.4325
12.1912
10
A'
1390.3936
28.3879
11
A'
1410.5427
18.0365
12
A"
1485.5513
6.8447
13
A'
1494.7927
6.7373
14
A"
2881.9730
3.6068
15
A'
2883.9069
24.1374
16
A'
3029.1805
14.0239
17
A'
3092.5855
21.1418
18
A"
3103.5039
18.1472
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD