WebMO Job Summary
98: C3O3Ni, 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
3
NiO
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1848.18582151 Hartree
ZPE
0.023115 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1848.154428 Hartree
Enthalpy
-1848.153484 Hartree
Free Energy
-1848.197772 Hartree
C
v
25.037 cal/mol-K
Entropy
93.212 cal/mol-K
Dipole Moment
0.7534 Debye
Server
localhost (141)
CPU time
92.7 sec
Geometry Sequence Energies
Step
Energy
0
-1848.18582151
1
-1848.18582151
2
-1848.18582151
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.94589
0.06490790372
b
1.94589
0.06490790372
c
1.00785
0.03361825733
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
46.3846
2.2030
2
A
63.2866
0.4385
3
A
63.3401
0.4377
4
A
209.5257
0.4356
5
A
209.5501
0.4344
6
A
282.9333
0.0000
7
A
381.1440
0.6527
8
A
473.8198
0.0008
9
A
493.3612
33.4472
10
A
493.3724
33.5260
11
A
516.7816
49.7434
12
A
516.8116
49.8138
13
A
2103.2300
1226.5780
14
A
2103.2524
1226.5724
15
A
2189.4760
26.5502
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN