WebMO Job Summary
100: C2O2Ni, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
NiO
2
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-1734.80302947 Hartree
ZPE
0.015599 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1734.781944 Hartree
Enthalpy
-1734.781000 Hartree
Free Energy
-1734.816809 Hartree
C
v
16.347 cal/mol-K
Entropy
75.368 cal/mol-K
Dipole Moment
2.3778 Debye
Server
localhost (241)
CPU time
43.4 sec
Geometry Sequence Energies
Step
Energy
0
-1734.77900420
1
-1734.79529803
2
-1734.80244642
3
-1734.80287919
4
-1734.80302304
5
-1734.80302758
6
-1734.80302947
7
-1734.80302947
8
-1734.80302947
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.59221
0.28660527544
b
2.30590
0.07691654471
c
1.81800
0.06064195251
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
84.2846
1.9325
2
A2
210.6600
0.0000
3
B1
312.1107
5.7723
4
B2
318.9136
1.7783
5
A1
491.1561
9.1867
6
B2
605.6293
74.2619
7
A1
611.4661
0.7549
8
B2
2060.4808
1426.3092
9
A1
2152.5045
203.5963
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF.