WebMO Job Summary
634759: CH3O2N anti-(aminooxy)formaldehyde (6) Cs, Ultra_Anharm - Gaussian
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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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.131251347 Hartree
ZPE
0.049374 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.077221 Hartree
Enthalpy
-245.076277 Hartree
Free Energy
-245.108614 Hartree
C
v
13.845 cal/mol-K
Entropy
68.059 cal/mol-K
Dipole Moment
4.1159 Debye
Server
default (4203576)
CPU time
340.9 sec
Geometry Sequence Energies
Step
Energy
0
-245.128791836
1
-245.130993440
2
-245.131240793
3
-245.131250101
4
-245.131251206
5
-245.131251338
6
-245.131251346
7
-245.131251347
8
-245.131251347
9
-245.131251347
10
-245.131251347
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
49.96096
1.66651824176
b
4.73824
0.15805067384
c
4.43243
0.14784995025
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
168.8968
25.3123
2
A"
181.1005
10.6471
3
A'
387.8585
12.2977
4
A'
615.4270
0.5100
5
A'
921.9535
37.1944
6
A"
1026.4803
0.0750
7
A'
1109.2896
178.9715
8
A'
1150.0410
163.0626
9
A"
1334.1308
3.4216
10
A'
1389.2326
3.1230
11
A'
1639.9356
38.4823
12
A'
1840.6469
347.3268
13
A'
2945.7402
56.1621
14
A'
3427.2233
0.4436
15
A"
3534.7088
5.1120
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.