WebMO Job Summary
378671: Transition State 3 Haber-Bosch, TS Opt + Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N PBE1PBE/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity F
Stoichiometry
H
4
N
2
Symmetry
C1
Basis
6-31G(d)
RPBE1PBE Energy
-111.611673101 Hartree
ZPE
0.047453 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-111.560719 Hartree
Enthalpy
-111.559775 Hartree
Free Energy
-111.587144 Hartree
C
v
9.677 cal/mol-K
Entropy
57.605 cal/mol-K
Dipole Moment
3.8988 Debye
Server
batch (389574)
CPU time
75.9 sec
Geometry Sequence Energies
Step
Energy
0
-111.611673032
1
-111.604350313
2
-111.616534884
3
-111.624664261
4
-111.614500429
5
-111.608837609
6
-111.610008569
7
-111.610735459
8
-111.611628996
9
-111.611468063
10
-111.611335901
11
-111.611601143
12
-111.610668869
13
-111.611602117
14
-111.611666968
15
-111.611672935
16
-111.611673058
17
-111.611673101
18
-111.611673101
19
-111.611673101
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
139.93341
4.66767612946
b
21.69809
0.72377037584
c
20.66727
0.68938592178
Partial Charges
Atom
Symbol
Charge
1
N
-0.752631
2
N
-0.706767
3
H
0.276487
4
H
0.426252
5
H
0.369131
6
H
0.387528
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-1408.1584
867.0347
2
A
287.7389
38.6943
3
A
681.9594
17.5274
4
A
904.3511
68.3042
5
A
952.5774
70.5542
6
A
1412.1078
11.1365
7
A
1504.7451
32.7943
8
A
1597.2923
21.7153
9
A
2861.1569
124.6823
10
A
3403.8788
40.9665
11
A
3546.7794
14.7908
12
A
3677.0349
30.8352
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE