WebMO Job Summary
528093: C2H5ON N-methyl-formamide Cs, 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
2
H
5
NO
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-209.200426207 Hartree
ZPE
0.074605 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-209.120872 Hartree
Enthalpy
-209.119928 Hartree
Free Energy
-209.153307 Hartree
C
v
15.025 cal/mol-K
Entropy
70.251 cal/mol-K
Dipole Moment
3.8162 Debye
Server
batch (541146)
CPU time
126.6 sec
Geometry Sequence Energies
Step
Energy
0
-209.199490568
1
-209.200375770
2
-209.200424603
3
-209.200426207
4
-209.200426207
5
-209.200426207
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
19.89755
0.66371082624
b
6.08078
0.20283298788
c
4.79924
0.16008541482
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
75.7780
0.1661
2
A"
259.8001
80.2523
3
A'
299.0411
13.3414
4
A"
535.8093
47.7361
5
A'
772.3601
0.3948
6
A'
968.2506
15.8347
7
A"
1020.5023
1.0030
8
A"
1164.8322
0.7195
9
A'
1169.3727
23.5536
10
A'
1230.0844
83.4257
11
A'
1438.8693
3.8556
12
A'
1460.1676
19.2965
13
A'
1517.3167
49.2169
14
A"
1529.1170
7.2144
15
A'
1574.3508
78.6605
16
A'
1817.2452
300.7796
17
A'
2964.9079
125.0258
18
A'
3049.4367
45.9952
19
A"
3101.7407
35.3926
20
A'
3176.2847
1.2227
21
A'
3622.3824
17.6748
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE.