WebMO Job Summary
378670: Transition State 4 Haber-Bosch, TS Opt + Freq - Gaussian
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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
6
N
2
Symmetry
C1
Basis
6-31G(d)
RPBE1PBE Energy
-112.777179242 Hartree
ZPE
0.063580 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-112.708631 Hartree
Enthalpy
-112.707687 Hartree
Free Energy
-112.738400 Hartree
C
v
15.564 cal/mol-K
Entropy
64.642 cal/mol-K
Dipole Moment
4.0258 Debye
Server
batch (389573)
CPU time
67.8 sec
Geometry Sequence Energies
Step
Energy
0
-112.777179169
1
-112.761939515
2
-112.770789888
3
-112.776189851
4
-112.779060538
5
-112.776327732
6
-112.777150554
7
-112.777181293
8
-112.777179242
9
-112.777179242
10
-112.777179242
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
124.23225
4.14394180657
b
11.11095
0.37062139835
c
10.95202
0.36532006419
Partial Charges
Atom
Symbol
Charge
1
N
-0.601091
2
H
0.276938
3
N
-0.844401
4
H
0.355504
5
H
0.375839
6
H
0.359186
7
H
-0.034003
8
H
0.112029
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-970.4118
404.8877
2
A
133.5676
20.0858
3
A
221.7412
86.1987
4
A
436.9459
39.4135
5
A
467.3178
52.2804
6
A
572.2768
3.3475
7
A
675.4035
7.6841
8
A
865.8042
4.6318
9
A
1122.4322
87.6952
10
A
1184.8470
28.0773
11
A
1428.4051
6.5516
12
A
1689.3893
33.8112
13
A
1707.8252
29.2039
14
A
3119.2775
196.2157
15
A
3410.9612
29.0977
16
A
3516.0110
10.8143
17
A
3661.0058
17.9942
18
A
3695.0951
33.0560
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937.