WebMO Job Summary
634885: CH3O2N CH3O2N syn-Criegee intermediate (11), Ultra_Anharm - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Connectivity int=ultrafine FREQ
Stoichiometry
CH
3
NO
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.068862513 Hartree
ZPE
0.048783 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.015884 Hartree
Enthalpy
-245.014940 Hartree
Free Energy
-245.046223 Hartree
C
v
13.792 cal/mol-K
Entropy
65.840 cal/mol-K
Dipole Moment
6.1941 Debye
Server
short (4203701)
CPU time
316.9 sec
Geometry Sequence Energies
Step
Energy
0
-245.068615347
1
-245.068798427
2
-245.068839039
3
-245.068848970
4
-245.068861114
5
-245.068862478
6
-245.068862504
7
-245.068862512
8
-245.068862513
9
-245.068862513
10
-245.068862513
11
-245.068862513
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
18.76052
0.62578358792
b
7.95981
0.26551068206
c
5.58864
0.18641696450
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
334.8648
25.1511
2
A"
346.8671
173.5790
3
A"
488.3884
7.0086
4
A'
677.5828
3.3397
5
A"
782.8860
19.8739
6
A'
812.6386
47.6126
7
A"
923.1944
15.3456
8
A'
1082.7119
5.9602
9
A'
1302.8004
3.4430
10
A'
1306.1540
25.2983
11
A'
1453.3305
54.4656
12
A'
1672.9229
293.5187
13
A'
3207.2935
1.3745
14
A'
3322.2065
91.8639
15
A'
3699.4461
120.0355
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST.