WebMO Job Summary
187: C4O3NiSe, Optimize + Vib Freq - Gaussian
Raw Output
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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
4
NiO
3
Se
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-4285.6481721 Hartree
ZPE
0.028506 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-4285.608646 Hartree
Enthalpy
-4285.607702 Hartree
Free Energy
-4285.658984 Hartree
C
v
34.051 cal/mol-K
Entropy
107.932 cal/mol-K
Dipole Moment
0.7814 Debye
Server
localhost (668)
CPU time
347 sec
Geometry Sequence Energies
Step
Energy
0
-4284.99878092
1
-4285.41660127
2
-4285.64401078
3
-4285.64763270
4
-4285.64806315
5
-4285.64816438
6
-4285.64817029
7
-4285.64817153
8
-4285.64817195
9
-4285.64817210
10
-4285.64817210
11
-4285.64817210
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.03945
0.03467231988
b
0.47776
0.01593635821
c
0.47776
0.01593635821
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
44.6077
0.0869
2
E
44.6079
0.0869
3
E
64.8287
0.0131
4
E
64.8290
0.0131
5
A1
67.7847
0.0644
6
E
237.8050
4.6348
7
E
237.8051
4.6347
8
A2
240.4651
0.0000
9
A1
311.6325
0.0318
10
A1
420.0081
8.2801
11
E
438.3849
23.9332
12
E
438.3849
23.9323
13
A1
446.6444
81.7284
14
E
447.5109
24.7239
15
E
447.5112
24.7254
16
E
453.6336
0.0310
17
E
453.6336
0.0310
18
A1
1214.1449
640.2745
19
E
2129.4099
932.4695
20
E
2129.4099
932.4662
21
A1
2179.7686
453.1809
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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