WebMO Job Summary
181: C3O3NiN2, 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
N
2
NiO
3
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-1957.7321428 Hartree
ZPE
0.030936 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1957.690158 Hartree
Enthalpy
-1957.689214 Hartree
Free Energy
-1957.738815 Hartree
C
v
34.050 cal/mol-K
Entropy
104.394 cal/mol-K
Dipole Moment
0.8847 Debye
Server
localhost (275)
CPU time
217.7 sec
Geometry Sequence Energies
Step
Energy
0
-1957.72807671
1
-1957.73146671
2
-1957.73191769
3
-1957.73212755
4
-1957.73214280
5
-1957.73214280
6
-1957.73214280
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.08067
0.03604727108
b
1.05961
0.03534478509
c
1.05961
0.03534478509
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
56.2037
0.0453
2
E
56.2038
0.0453
3
A1
71.2031
0.7320
4
E
74.6826
0.1834
5
E
74.6831
0.1834
6
E
216.4010
0.4670
7
E
216.4015
0.4669
8
A2
240.2633
0.0000
9
A1
331.8804
26.6719
10
E
351.9630
7.0091
11
E
351.9638
7.0093
12
A1
430.6143
18.6704
13
E
454.9421
49.9265
14
E
454.9425
49.9271
15
A1
466.5533
3.6934
16
E
472.6275
3.8291
17
E
472.6278
3.8300
18
E
2118.5382
1000.7985
19
E
2118.5382
1000.7940
20
A1
2177.1473
327.7857
21
A1
2370.7987
208.7187
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE"