WebMO Job Summary
634739: CH3O2N syn-(aminooxy)formaldehyde (4) C1, Ultra_Anharm - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.142329 Hartree
ZPE
0.050352 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.087629 Hartree
Enthalpy
-245.086685 Hartree
Free Energy
-245.118486 Hartree
C
v
13.200 cal/mol-K
Entropy
66.932 cal/mol-K
Dipole Moment
1.8098 Debye
Server
default (4203557)
CPU time
774.8 sec
Geometry Sequence Energies
Step
Energy
0
-245.129455138
1
-245.135535424
2
-245.139936970
3
-245.141134491
4
-245.142047190
5
-245.142261302
6
-245.142299892
7
-245.142319577
8
-245.142326986
9
-245.142328492
10
-245.142328913
11
-245.142328989
12
-245.142328999
13
-245.142329000
14
-245.142329000
15
-245.142329000
16
-245.142329000
17
-245.142329000
18
-245.142329000
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
20.63070
0.68816607788
b
7.08936
0.23647559539
c
5.35223
0.17853117572
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
175.6608
68.4843
2
A
342.9573
18.8076
3
A
392.5310
34.5890
4
A
817.9177
2.2585
5
A
850.4869
26.6500
6
A
1012.3093
1.7877
7
A
1138.9665
88.4494
8
A
1234.9846
187.3567
9
A
1367.1269
7.0050
10
A
1397.6602
4.1424
11
A
1615.9320
78.7770
12
A
1781.4160
303.6121
13
A
3057.3872
28.4439
14
A
3400.6750
10.7160
15
A
3515.8521
19.4226
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball