WebMO Job Summary
385319: C2H7N dimethyl amine (THF, 298), 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 SCRF=(PCM,Solvent=Tetrahydrofuran) Temperature=298
Method
B3LYP
Stoichiometry
C
2
H
7
N
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-135.215160449 Hartree
ZPE
0.091931 Hartree
Conditions
298.000K, 1.00000 atm
Internal Energy
-135.118815 Hartree
Enthalpy
-135.117871 Hartree
Free Energy
-135.148700 Hartree
C
v
13.927 cal/mol-K
Entropy
64.916 cal/mol-K
Dipole Moment
1.3395 Debye
Server
class (386902)
CPU time
529.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-135.215116486
1
-135.215152731
2
-135.215159782
3
-135.215160347
4
-135.215160449
5
-135.215160449
6
-135.215160449
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
34.54979
1.15245694406
b
9.27624
0.30942206024
c
8.19163
0.27324336491
Partial Charges
Atom
Symbol
Charge
1
C
-0.253014
2
N
-0.349028
3
C
-0.253014
4
H
0.114699
5
H
0.113555
6
H
0.094517
7
H
0.209517
8
H
0.114699
9
H
0.094517
10
H
0.113555
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
227.9140
0.1116
2
A'
261.6641
3.9666
3
A'
388.5852
7.2497
4
A'
789.3004
163.6262
5
A'
932.2535
2.3075
6
A"
1032.6853
15.3030
7
A"
1094.3882
0.5386
8
A"
1154.0292
36.7379
9
A'
1188.7067
12.1139
10
A'
1264.2681
0.3065
11
A"
1439.1651
2.0583
12
A'
1462.3765
1.9322
13
A"
1471.6737
6.4461
14
A"
1480.3020
3.2467
15
A'
1488.0716
16.4088
16
A'
1506.7024
6.6586
17
A"
1510.8112
19.9936
18
A"
2937.0107
63.0723
19
A'
2938.2613
218.0097
20
A'
3044.0983
66.2817
21
A"
3045.0298
29.9074
22
A"
3090.7672
33.6225
23
A'
3090.7771
46.8819
24
A'
3514.3787
1.7042
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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