WebMO Job Summary
395480: CH4N(+1) methaniminium, 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
CH
4
N(1+)
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-95.0071760807 Hartree
ZPE
0.054061 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-94.950126 Hartree
Enthalpy
-94.949182 Hartree
Free Energy
-94.974665 Hartree
C
v
7.657 cal/mol-K
Entropy
53.634 cal/mol-K
Dipole Moment
0.4141 Debye
Server
class (397053)
CPU time
159.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-95.0026655130
1
-95.0071404767
2
-95.0071736449
3
-95.0071760807
4
-95.0071760807
5
-95.0071760807
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
152.86411
5.09899785404
b
31.54153
1.05211219156
c
26.14653
0.87215436220
Partial Charges
Atom
Symbol
Charge
1
C
0.045294
2
N
-0.083007
3
H
0.308912
4
H
0.308912
5
H
0.209944
6
H
0.209944
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B1
928.3462
202.9972
2
B2
968.4399
7.2433
3
A2
1074.0205
0.0000
4
B1
1169.7201
26.3538
5
B2
1356.5848
8.2418
6
A1
1456.0501
22.9542
7
A1
1599.2075
26.8511
8
A1
1763.3663
70.9914
9
A1
3136.7406
10.8697
10
B2
3253.7990
22.5184
11
A1
3463.1497
149.0689
12
B2
3560.5845
182.2412
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN