WebMO Job Summary

373: C2H5NCl2Ni, 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 C2H5Cl2NNi
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2562.54685304 Hartree
ZPE 0.071680 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2562.465531 Hartree
Enthalpy -2562.464587 Hartree
Free Energy -2562.511059 Hartree
Cv 31.510 cal/mol-K
Entropy 97.808 cal/mol-K
Dipole Moment 1.9707 Debye
Server localhost (7335)
CPU time 1250.7 sec

Geometry Sequence Energies

Step Energy  
0 -2562.54206036  
1 -2562.54552856  
2 -2562.54611413  
3 -2562.54627712  
4 -2562.54638739  
5 -2562.54644487  
6 -2562.54649420  
7 -2562.54652365  
8 -2562.54653561  
9 -2562.54654898  
10 -2562.54657639  
11 -2562.54662145  
12 -2562.54669818  
13 -2562.54678781  
14 -2562.54676899  
15 -2562.54681438  
16 -2562.54681759  
17 -2562.54682037  
18 -2562.54682324  
19 -2562.54682520  
20 -2562.54682598  
21 -2562.54682607  
22 -2562.54682633  
23 -2562.54682677  
24 -2562.54682767  
25 -2562.54682910  
26 -2562.54683105  
27 -2562.54683383  
28 -2562.54683708  
29 -2562.54684271  
30 -2562.54684756  
31 -2562.54684898  
32 -2562.54685261  
33 -2562.54685298  
34 -2562.54685304  
35 -2562.54685304  
36 -2562.54685304  
37 -2562.54685304  
38 -2562.54685304  
39 -2562.54685304  
40 -2562.54685304  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.77610 0.09260072847
b 1.43253 0.04778405733
c 0.99621 0.03322998873

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 49.0054 0.8319
2 A 62.2849 19.3380
3 A 98.0392 0.1904
4 A 171.0428 0.8764
5 A 205.3544 12.4908
6 A 226.7505 15.2311
7 A 277.5240 14.3072
8 A 293.2010 0.0435
9 A 368.3818 55.0577
10 A 376.9093 2.6898
11 A 401.3920 25.3433
12 A 478.4520 0.2532
13 A 594.8103 1.2311
14 A 691.8698 22.8075
15 A 725.3491 59.2909
16 A 750.5959 14.6239
17 A 802.3582 21.0038
18 A 808.4429 9.1726
19 A 1331.7152 137.3497
20 A 1683.8002 30.8753
21 A 1687.7136 31.7077
22 A 1945.2722 6.9872
23 A 3393.6494 89.5761
24 A 3442.0771 11.6133
25 A 3474.0136 25.1585
26 A 3560.2298 36.6219
27 A 3563.5922 32.5265
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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