WebMO Job Summary
395631: H6N2 TS4, Transition State Optimization - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method
B3LYP
Stoichiometry
H
6
N
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-112.990496047 Hartree
ZPE
0.062144 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-112.923125 Hartree
Enthalpy
-112.922181 Hartree
Free Energy
-112.953476 Hartree
C
v
16.442 cal/mol-K
Entropy
65.867 cal/mol-K
Dipole Moment
3.5845 Debye
Server
class (397204)
CPU time
1531.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-112.990001113
1
-112.990482981
2
-112.990650816
3
-112.990809005
4
-112.990225245
5
-112.990341392
6
-112.990396047
7
-112.990432314
8
-112.990536713
9
-112.990463217
10
-112.990474191
11
-112.990479281
12
-112.990481721
13
-112.990485375
14
-112.990486945
15
-112.990488490
16
-112.990489103
17
-112.990489813
18
-112.990490087
19
-112.990490917
20
-112.990491629
21
-112.990494473
22
-112.990495863
23
-112.990496047
24
-112.990496047
25
-112.990496047
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
124.37496
4.14870209977
b
10.71187
0.35730952244
c
10.56087
0.35227270461
Partial Charges
Atom
Symbol
Charge
1
N
-0.606170
2
H
0.282358
3
H
0.257861
4
H
0.254349
5
N
-0.454317
6
H
0.180330
7
H
0.013130
8
H
0.072459
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-879.3239
495.1259
2
A
110.2010
23.9007
3
A
193.2814
48.1878
4
A
411.5835
40.4527
5
A
438.5019
31.7819
6
A
533.8197
1.7295
7
A
625.2493
3.5571
8
A
699.8864
12.5315
9
A
1035.0897
5.1515
10
A
1063.1092
107.8569
11
A
1331.5424
1.5692
12
A
1641.3742
32.5138
13
A
1656.6965
25.2190
14
A
3389.9495
13.5529
15
A
3417.8740
45.3641
16
A
3482.8166
4.5810
17
A
3612.6988
27.7998
18
A
3634.5250
34.8221
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS.