WebMO Job Summary

94: C4O4Ni, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4NiO4
Symmetry TD
Basis 6-31G(d)
RB3LYP Energy -1961.54770082 Hartree
ZPE 0.031306 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1961.505733 Hartree
Enthalpy -1961.504789 Hartree
Free Energy -1961.552260 Hartree
Cv 33.342 cal/mol-K
Entropy 99.910 cal/mol-K
Dipole Moment 0.0000 Debye
Server localhost (671)
CPU time 107.8 sec

Geometry Sequence Energies

Step Energy  
0 -1960.99884619  
1 -1961.15840833  
2 -1961.40345252  
3 -1961.54303092  
4 -1961.54768654  
5 -1961.54769831  
6 -1961.54770082  
7 -1961.54770082  
8 -1961.54770082  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.05708 0.03526039338
b 1.05708 0.03526039338
c 1.05708 0.03526039338

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 E 57.8321 0.0000
2 E 57.8321 0.0000
3 T2 74.2736 0.3345
4 T2 74.2736 0.3345
5 T2 74.2736 0.3345
6 T1 245.5524 0.0000
7 T1 245.5524 0.0000
8 T1 245.5524 0.0000
9 A1 415.5817 0.0000
10 T2 452.0256 65.3251
11 T2 452.0256 65.3251
12 T2 452.0256 65.3251
13 E 454.6446 0.0000
14 E 454.6446 0.0000
15 T2 464.1150 1.0458
16 T2 464.1150 1.0458
17 T2 464.1150 1.0458
18 T2 2129.5972 940.2088
19 T2 2129.5972 940.2088
20 T2 2129.5972 940.2088
21 A1 2204.7357 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

PICNIC: A SNACK IN THE GRASS.