WebMO Job Summary
188: ONNi(CO)3plus, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
NNiO
4
(1+)
Symmetry
C3
Basis
6-31G(d)
RB3LYP Energy
-1977.8450276 Hartree
ZPE
0.031079 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1977.802811 Hartree
Enthalpy
-1977.801866 Hartree
Free Energy
-1977.852200 Hartree
C
v
34.046 cal/mol-K
Entropy
105.936 cal/mol-K
Dipole Moment
1.0742 Debye
Server
localhost (792)
CPU time
317 sec
Geometry Sequence Energies
Step
Energy
0
-1977.80725188
1
-1977.83296562
2
-1977.84190275
3
-1977.84437959
4
-1977.84489027
5
-1977.84497853
6
-1977.84502205
7
-1977.84502707
8
-1977.84502760
9
-1977.84502760
10
-1977.84502760
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.05319
0.03513063694
b
1.02532
0.03420099381
c
1.02532
0.03420099381
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
39.7196
0.0003
2
E
39.8025
0.0003
3
E
71.6938
0.1763
4
E
71.7232
0.1761
5
?A
80.1291
0.5458
6
E
218.4451
0.3816
7
E
218.4551
0.3818
8
?A
238.5166
0.0000
9
?A
341.6165
4.2209
10
E
355.9777
13.8906
11
E
355.9843
13.8914
12
?A
386.6703
30.3064
13
E
390.5258
11.3590
14
E
390.5337
11.3600
15
E
487.4472
5.0890
16
E
487.4530
5.0870
17
?A
594.9613
22.0230
18
?A
2092.3489
1042.0520
19
E
2249.6498
401.5181
20
E
2249.6520
401.5217
21
?A
2280.9189
64.8539
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White