WebMO Job Summary
634776: CH3O2N gauche-formamide-N-oxide (7), Ultra_Anharm - Gaussian
Raw Output
Save Notes
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
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.088292091 Hartree
ZPE
0.049968 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.034076 Hartree
Enthalpy
-245.033131 Hartree
Free Energy
-245.064854 Hartree
C
v
12.864 cal/mol-K
Entropy
66.766 cal/mol-K
Dipole Moment
4.1966 Debye
Server
default (4203593)
CPU time
466.3 sec
Geometry Sequence Energies
Step
Energy
0
-245.088291909
1
-245.088291830
2
-245.088291900
3
-245.088292089
4
-245.088292091
5
-245.088292091
6
-245.088292091
7
-245.088292091
8
-245.088292091
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
26.56298
0.88604563895
b
5.42704
0.18102656872
c
5.12439
0.17093125138
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
149.5026
50.0847
2
A
377.6431
68.8328
3
A
513.1414
14.6469
4
A
780.7885
14.5074
5
A
969.6154
20.8320
6
A
993.8950
5.9062
7
A
1102.3791
36.7661
8
A
1225.2041
16.2302
9
A
1342.6162
36.3975
10
A
1371.9612
7.7876
11
A
1630.6632
18.0993
12
A
1824.8193
354.2767
13
A
3078.0650
16.1514
14
A
3249.1084
19.2565
15
A
3324.2098
8.4262
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES"