WebMO Job Summary
125038: Triplet imidazolin-2-ylidene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
4
N
2
(3)
Symmetry
CS
Basis
6-311+G(2d,p)
UB3LYP Energy
-226.11292516 Hartree
ZPE
0.067107 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-226.041551 Hartree
Enthalpy
-226.040607 Hartree
Free Energy
-226.073473 Hartree
C
v
15.359 cal/mol-K
Entropy
69.172 cal/mol-K
Dipole Moment
2.5104 Debye
Server
batch (127477)
CPU time
1435.2 sec
Geometry Sequence Energies
Step
Energy
0
-226.102504160
1
-226.107877718
2
-226.109842950
3
-226.110650937
4
-226.110757432
5
-226.110824672
6
-226.110916751
7
-226.111484484
8
-226.112613465
9
-226.112885775
10
-226.112916518
11
-226.112924155
12
-226.112925160
13
-226.112925160
14
-226.112925160
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.07460
0.33605248335
b
8.30799
0.27712471673
c
4.66416
0.15557963103
Partial Charges
Atom
Symbol
Charge
1
N
-0.197799
2
C
-0.108861
3
N
-0.197799
4
C
-0.046295
5
C
-0.046295
6
H
0.101278
7
H
0.101278
8
H
0.197246
9
H
0.197246
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
320.2319
7.6056
2
A"
418.7672
178.4965
3
A'
610.4781
64.9342
4
A"
675.0487
214.1976
5
A'
718.4234
32.4097
6
A"
820.7465
2.2168
7
A'
839.0034
6.4750
8
A"
877.8947
10.6667
9
A"
1024.7990
5.5716
10
A'
1032.1887
7.3288
11
A'
1075.0335
2.4742
12
A'
1148.8549
1.1312
13
A"
1168.9016
13.5175
14
A'
1318.1947
53.3755
15
A"
1321.9064
0.0068
16
A"
1351.8127
2.4207
17
A'
1612.4535
0.7087
18
A"
3224.8533
0.0175
19
A'
3245.0385
5.4664
20
A'
3323.0503
15.6784
21
A"
3328.7184
61.5919
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL