WebMO Job Summary
397: C4H2O2Ni, 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
4
H
2
NiO
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1812.21393545 Hartree
ZPE
0.045388 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1812.160261 Hartree
Enthalpy
-1812.159317 Hartree
Free Energy
-1812.203005 Hartree
C
v
27.094 cal/mol-K
Entropy
91.950 cal/mol-K
Dipole Moment
1.3119 Debye
Server
localhost (9811)
CPU time
414.4 sec
Geometry Sequence Energies
Step
Energy
0
-1812.18281679
1
-1812.19339999
2
-1812.20661215
3
-1812.21241259
4
-1812.21352613
5
-1812.21372401
6
-1812.21383050
7
-1812.21389634
8
-1812.21391973
9
-1812.21392947
10
-1812.21393273
11
-1812.21393495
12
-1812.21393545
13
-1812.21393545
14
-1812.21393545
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.62768
0.08764997017
b
2.03542
0.06789430306
c
1.14697
0.03825880103
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
43.7932
0.1267
2
A
77.5279
0.1615
3
A
103.0609
0.0025
4
A
103.7310
0.5768
5
A
341.4845
0.0001
6
A
397.2058
9.3573
7
A
400.8631
13.4402
8
A
463.4963
0.3069
9
A
506.2569
41.7876
10
A
518.9588
48.6994
11
A
570.2914
17.2050
12
A
593.9335
10.1842
13
A
696.3349
0.0027
14
A
710.2245
64.4972
15
A
816.7623
16.4734
16
A
879.3732
27.1407
17
A
1748.5003
53.2210
18
A
2118.6200
1031.3347
19
A
2173.4917
446.2253
20
A
3303.5214
8.4648
21
A
3355.5585
1.7140
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP.