WebMO Job Summary
378690: Transitions State 2 Haber-Bosch, TS Opt + Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-111.597522664 Hartree
ZPE
0.041733 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-111.552353 Hartree
Enthalpy
-111.551408 Hartree
Free Energy
-111.578547 Hartree
C
v
9.703 cal/mol-K
Entropy
57.118 cal/mol-K
Dipole Moment
2.9797 Debye
Server
batch (389593)
CPU time
15.7 sec
Geometry Sequence Energies
Step
Energy
0
-111.597522664
1
-111.597522664
2
-111.597522664
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
114.07372
3.80508971977
b
26.02971
0.86825766644
c
24.87875
0.82986577334
Partial Charges
Atom
Symbol
Charge
1
H
0.204656
2
N
-0.378644
3
H
-0.022354
4
N
-0.500265
5
H
0.342600
6
H
0.354007
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-1470.6763
246.6619
2
A
392.6565
188.0378
3
A
555.3039
271.3414
4
A
914.9524
2.6503
5
A
1115.1220
15.8899
6
A
1330.7839
31.8127
7
A
1391.5543
73.3111
8
A
1410.1512
13.8723
9
A
1726.3391
6.8730
10
A
2441.7380
244.5944
11
A
3469.6396
1.5976
12
A
3570.6076
0.7965
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL