WebMO Job Summary
126962: CH5N methyl 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
CH
5
N
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-95.8958337842 Hartree
ZPE
0.063793 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-95.828602 Hartree
Enthalpy
-95.827658 Hartree
Free Energy
-95.854976 Hartree
C
v
9.586 cal/mol-K
Entropy
57.498 cal/mol-K
Dipole Moment
1.3777 Debye
Server
class (127759)
CPU time
84 sec
Geometry Sequence Energies
Step
Energy (au)
0
-95.8889788589
1
-95.8954571582
2
-95.8957770072
3
-95.8958323794
4
-95.8958337842
5
-95.8958337842
6
-95.8958337842
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
103.78314
3.46183291909
b
22.70753
0.75744166986
c
21.81102
0.72753731516
Partial Charges
Atom
Symbol
Charge
1
C
-0.228172
2
N
-0.486628
3
H
0.205422
4
H
0.205422
5
H
0.106034
6
H
0.091889
7
H
0.106034
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
299.4776
35.2742
2
A'
836.4417
162.8188
3
A"
976.2551
0.1612
4
A'
1049.6005
11.7047
5
A'
1168.6221
6.6438
6
A"
1346.4684
0.0169
7
A'
1458.9819
1.6416
8
A'
1498.3975
7.6741
9
A"
1517.6424
5.0315
10
A'
1666.7267
28.1724
11
A'
2967.5441
92.5604
12
A'
3056.6472
32.3701
13
A"
3090.9377
29.4604
14
A'
3497.0730
0.7482
15
A"
3571.2285
1.9440
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR