WebMO Job Summary
78: C2O2Ni, 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=tight FREQ Geom=Connectivity
Stoichiometry
C
2
NiO
2
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-1734.80302948 Hartree
ZPE
0.015598 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1734.781944 Hartree
Enthalpy
-1734.781000 Hartree
Free Energy
-1734.816812 Hartree
C
v
16.348 cal/mol-K
Entropy
75.373 cal/mol-K
Dipole Moment
2.3772 Debye
Server
localhost (519)
CPU time
53.8 sec
Geometry Sequence Energies
Step
Energy
0
-1734.80278894
1
-1734.80295600
2
-1734.80301396
3
-1734.80302236
4
-1734.80302828
5
-1734.80302945
6
-1734.80302947
7
-1734.80302948
8
-1734.80302948
9
-1734.80302948
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.59390
0.28666164777
b
2.30569
0.07690953987
c
1.81794
0.06063995112
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
84.1614
1.9313
2
A2
210.5397
0.0000
3
B1
311.9958
5.7745
4
B2
318.8194
1.7721
5
A1
491.0755
9.1975
6
B2
605.5894
74.3010
7
A1
611.3975
0.7556
8
B2
2060.6576
1426.3972
9
A1
2152.6781
203.5778
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
In the beginning there was nothing, which exploded.