WebMO Job Summary
265040: CH5N methyl amine, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
5
N
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-95.8532092334 Hartree
ZPE
0.064448 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-95.785384 Hartree
Enthalpy
-95.784440 Hartree
Free Energy
-95.811652 Hartree
C
v
9.365 cal/mol-K
Entropy
57.274 cal/mol-K
Dipole Moment
1.4709 Debye
Server
batch (272914)
CPU time
21.7 sec
Geometry Sequence Energies
Step
Energy
0
-95.8461341355
1
-95.8528274151
2
-95.8531581273
3
-95.8532083032
4
-95.8532092334
5
-95.8532092334
6
-95.8532092334
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
102.70775
3.42596176986
b
22.71281
0.75761779171
c
21.85562
0.72902501103
Partial Charges
Atom
Symbol
Charge
1
C
-0.309108
2
N
-0.705315
3
H
0.294199
4
H
0.294199
5
H
0.152844
6
H
0.120336
7
H
0.152844
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
334.2645
44.9249
2
A'
879.2711
169.4893
3
A"
988.9574
0.0003
4
A'
1070.2592
6.9959
5
A'
1193.9690
8.2063
6
A"
1372.3596
0.1184
7
A'
1486.0034
3.1576
8
A'
1528.6361
8.3144
9
A"
1547.2281
1.9430
10
A'
1704.1436
21.1110
11
A'
2971.1719
102.9874
12
A'
3079.1650
42.0885
13
A"
3118.9638
36.5314
14
A'
3465.8707
2.4610
15
A"
3549.0618
0.8659
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751