WebMO Job Summary
233: C4O3NiTe, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP GENECP OPT FREQ Geom=Connectivity GFINPUT
Stoichiometry
C
4
NiO
3
Te
Symmetry
C3V
RB3LYP Energy
-1894.28093681 Hartree
ZPE
0.027753 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1894.241981 Hartree
Enthalpy
-1894.241036 Hartree
Free Energy
-1894.293398 Hartree
C
v
34.470 cal/mol-K
Entropy
110.203 cal/mol-K
Dipole Moment
0.5365 Debye
Server
localhost (404)
CPU time
239.1 sec
Geometry Sequence Energies
Step
Energy
0
-1893.11780673
1
-1893.59206624
2
-1894.08276869
3
-1894.26878044
4
-1894.27877453
5
-1894.28028677
6
-1894.28087344
7
-1894.28092948
8
-1894.28093419
9
-1894.28093651
10
-1894.28093681
11
-1894.28093681
12
-1894.28093681
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.03628
0.03456658006
b
0.35320
0.01178148384
c
0.35320
0.01178148384
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
39.7171
0.1069
2
E
39.7171
0.1069
3
A1
65.5730
0.0032
4
E
67.1199
0.0104
5
E
67.1201
0.0104
6
E
224.4072
5.1024
7
E
224.4076
5.1022
8
A2
244.4603
0.0000
9
A1
264.3600
0.3491
10
A1
411.3293
14.8659
11
E
434.5626
45.3980
12
E
434.5630
45.3990
13
E
437.4213
1.8421
14
E
437.4213
1.8417
15
A1
440.7648
83.1207
16
E
443.4290
0.2618
17
E
443.4291
0.2619
18
A1
1022.6942
644.7282
19
E
2130.7263
921.5637
20
E
2130.7263
921.5605
21
A1
2178.2712
606.5745
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp