WebMO Job Summary
391239: H5ON water ammonia dimer 2, 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 EmpiricalDispersion=GD3BJ
Method
B3LYP
Stoichiometry
H
5
NO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-133.057313704 Hartree
ZPE
0.059168 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-132.993242 Hartree
Enthalpy
-132.992297 Hartree
Free Energy
-133.023500 Hartree
C
v
13.954 cal/mol-K
Entropy
65.672 cal/mol-K
Dipole Moment
3.7580 Debye
Server
class (392817)
CPU time
462.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-133.056893318
1
-133.057167615
2
-133.057224636
3
-133.057261423
4
-133.057271950
5
-133.057289814
6
-133.057303389
7
-133.057311525
8
-133.057312438
9
-133.057312875
10
-133.057313261
11
-133.057313393
12
-133.057313511
13
-133.057313649
14
-133.057313704
15
-133.057313704
16
-133.057313704
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
147.73194
4.92780708980
b
6.41553
0.21399904597
c
6.35716
0.21205203234
Partial Charges
Atom
Symbol
Charge
1
N
-0.751724
2
H
0.240650
3
H
0.248816
4
H
0.246983
5
O
-0.628992
6
H
0.254139
7
H
0.390128
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-21.2412
86.1883
2
A
180.9609
28.9512
3
A
196.9409
38.7075
4
A
211.6340
29.8117
5
A
473.2544
102.0525
6
A
745.7511
142.0903
7
A
1098.8644
164.0025
8
A
1655.8689
71.0139
9
A
1666.3991
24.9087
10
A
1671.3640
2.5560
11
A
3470.3478
2.1435
12
A
3544.9635
666.6880
13
A
3585.7660
12.2856
14
A
3587.8984
10.5393
15
A
3881.5265
56.8203
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France