WebMO Job Summary
378673: Transition State 1 Haber-Bosch, TS Opt + Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N PBE1PBE/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity F
Stoichiometry
H
2
N
2
Symmetry
CS
Basis
6-31G(d)
RPBE1PBE Energy
-110.374343664 Hartree
ZPE
0.019243 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-110.352046 Hartree
Enthalpy
-110.351102 Hartree
Free Energy
-110.376888 Hartree
C
v
7.707 cal/mol-K
Entropy
54.272 cal/mol-K
Dipole Moment
2.6830 Debye
Server
batch (389576)
CPU time
17.6 sec
Geometry Sequence Energies
Step
Energy
0
-110.374343760
1
-110.372304910
2
-110.369633934
3
-110.375184840
4
-110.374458120
5
-110.374313828
6
-110.374343664
7
-110.374343664
8
-110.374343664
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
282.62054
9.42720647095
b
36.00887
1.20112661407
c
31.93944
1.06538504047
Partial Charges
Atom
Symbol
Charge
1
N
-0.090432
2
N
-0.055865
3
H
0.464875
4
H
-0.318578
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
-1986.9692
650.2965
2
A"
687.2415
137.6204
3
A'
756.2784
242.0731
4
A'
1281.3803
458.3663
5
A'
2072.6872
353.2468
6
A'
3649.0327
168.5627
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON