WebMO Job Summary

384: C2H8P2Ni NI(0) OPT, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=tight FREQ Geom=Connectivity
Stoichiometry C2H8NiP2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -2271.81246893 Hartree
ZPE 0.084800 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2271.718092 Hartree
Enthalpy -2271.717148 Hartree
Free Energy -2271.763904 Hartree
Cv 31.955 cal/mol-K
Entropy 98.407 cal/mol-K
Dipole Moment 1.8996 Debye
Server localhost (8277)
CPU time 576.2 sec

Geometry Sequence Energies

Step Energy  
0 -2271.81244874  
1 -2271.81244877  
2 -2271.81244879  
3 -2271.81244879  
4 -2271.81244880  
5 -2271.81244880  
6 -2271.81244881  
7 -2271.81244883  
8 -2271.81244886  
9 -2271.81244890  
10 -2271.81244897  
11 -2271.81244908  
12 -2271.81244927  
13 -2271.81244956  
14 -2271.81244990  
15 -2271.81245061  
16 -2271.81245168  
17 -2271.81245387  
18 -2271.81245392  
19 -2271.81245350  
20 -2271.81245811  
21 -2271.81246329  
22 -2271.81246763  
23 -2271.81246765  
24 -2271.81246821  
25 -2271.81246858  
26 -2271.81246869  
27 -2271.81246884  
28 -2271.81246888  
29 -2271.81246891  
30 -2271.81246892  
31 -2271.81246893  
32 -2271.81246893  
33 -2271.81246893  
34 -2271.81246893  
35 -2271.81246893  
36 -2271.81246893  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.64148 0.08811028862
b 2.10712 0.07028595763
c 1.19719 0.03993395991

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A' 23.1414 0.9251
2 A" 70.9347 0.0000
3 A' 106.6335 1.7993
4 A' 126.5865 3.8414
5 A" 131.8046 0.8631
6 A" 157.9249 0.0000
7 A' 331.4478 13.3309
8 A" 372.2548 38.9746
9 A" 514.0029 0.0000
10 A" 514.9467 12.9372
11 A' 537.9290 5.4074
12 A' 564.2167 6.9825
13 A" 592.3910 0.3887
14 A' 593.7227 11.8779
15 A' 687.3176 45.8634
16 A" 692.0876 0.0000
17 A' 827.3476 46.3049
18 A" 927.2321 44.2373
19 A" 1092.8552 289.6966
20 A' 1113.1409 63.5317
21 A" 1118.5143 0.0000
22 A' 1118.7161 24.1682
23 A" 1128.4879 2.0093
24 A' 1139.2406 37.7600
25 A' 1694.5521 74.4496
26 A" 2393.9056 14.3308
27 A' 2399.5484 191.8837
28 A' 2422.9406 110.1813
29 A" 2423.8260 0.0003
30 A" 2430.1038 311.5043
31 A' 2435.9205 41.5920
32 A" 3246.4766 0.1234
33 A' 3292.7392 5.5084
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant