WebMO Job Summary
385251: C2H7N dimethyl amine, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
7
N
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-135.212446476 Hartree
ZPE
0.091982 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-135.116039 Hartree
Enthalpy
-135.115095 Hartree
Free Energy
-135.145953 Hartree
C
v
13.947 cal/mol-K
Entropy
64.947 cal/mol-K
Dipole Moment
1.0254 Debye
Server
class (386834)
CPU time
426 sec
Geometry Sequence Energies
Step
Energy (au)
0
-135.205325091
1
-135.211502076
2
-135.212333114
3
-135.212436121
4
-135.212444208
5
-135.212446476
6
-135.212446476
7
-135.212446476
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
34.77696
1.16003451961
b
9.26827
0.30915620966
c
8.19090
0.27321901474
Partial Charges
Atom
Symbol
Charge
1
C
-0.254826
2
N
-0.284406
3
C
-0.254826
4
H
0.107810
5
H
0.108455
6
H
0.087960
7
H
0.185607
8
H
0.107810
9
H
0.087960
10
H
0.108455
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
228.7524
0.0915
2
A'
259.8444
2.5467
3
A'
385.1129
5.8762
4
A'
769.8969
113.9022
5
A'
935.1038
3.3846
6
A"
1036.1263
9.6696
7
A"
1098.3177
0.1075
8
A"
1162.9972
30.7575
9
A'
1185.2131
7.9484
10
A'
1266.7361
0.1121
11
A"
1442.9092
1.3615
12
A'
1468.1252
0.9506
13
A"
1475.8111
5.3094
14
A"
1487.4713
3.2580
15
A'
1494.7293
13.5782
16
A'
1516.2805
3.4244
17
A"
1516.7984
13.9514
18
A"
2925.8527
51.2457
19
A'
2929.3235
163.9207
20
A'
3043.3879
45.4335
21
A"
3043.9781
24.0404
22
A"
3089.8586
25.7644
23
A'
3090.2276
32.5668
24
A'
3522.6458
0.5318
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS