WebMO Job Summary
535855: C3H7ON N,N-dimethylformamide, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
7
NO
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-248.512244985 Hartree
ZPE
0.103038 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-248.403125 Hartree
Enthalpy
-248.402180 Hartree
Free Energy
-248.438303 Hartree
C
v
19.860 cal/mol-K
Entropy
76.026 cal/mol-K
Dipole Moment
3.8286 Debye
Server
batch (548908)
CPU time
427.3 sec
Geometry Sequence Energies
Step
Energy
0
-248.483437375
1
-248.509703475
2
-248.512144773
3
-248.512241129
4
-248.512244985
5
-248.512244985
6
-248.512244985
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.91154
0.29725697769
b
4.16831
0.13903985537
c
2.94562
0.09825530701
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
119.8214
0.0422
2
A"
177.2184
0.1943
3
A"
232.4875
1.7468
4
A'
323.9543
11.7748
5
A"
337.2337
16.8360
6
A'
395.0593
1.5926
7
A'
663.0417
7.5876
8
A'
881.6210
1.5902
9
A"
1019.5889
0.5188
10
A'
1093.3660
2.9281
11
A'
1108.0151
116.1993
12
A"
1141.2308
0.0441
13
A"
1189.6538
2.1998
14
A'
1292.2269
39.0136
15
A'
1430.8964
82.9557
16
A'
1451.4542
14.1772
17
A'
1456.6742
8.5394
18
A'
1492.8101
7.9845
19
A"
1504.8806
3.6535
20
A"
1527.3975
14.1976
21
A'
1532.5706
15.1666
22
A'
1565.5184
14.6379
23
A'
1803.0254
396.4874
24
A'
2962.5599
99.0510
25
A'
3025.7453
46.9616
26
A'
3035.7446
58.4545
27
A"
3072.8460
51.1454
28
A"
3082.0806
25.4349
29
A'
3133.0618
18.3927
30
A'
3176.7184
1.0719
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ