WebMO Job Summary

502: C6H4O2Ni, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H4NiO2
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -1889.59981546 Hartree
ZPE 0.080748 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1889.509820 Hartree
Enthalpy -1889.508876 Hartree
Free Energy -1889.553564 Hartree
Cv 32.973 cal/mol-K
Entropy 94.054 cal/mol-K
Dipole Moment 2.2955 Debye
Server localhost (362)
CPU time 267.6 sec

Geometry Sequence Energies

Step Energy  
0 -1889.51903221  
1 -1889.55652104  
2 -1889.59015775  
3 -1889.59615186  
4 -1889.59963146  
5 -1889.59978077  
6 -1889.59981282  
7 -1889.59981546  
8 -1889.59981546  
9 -1889.59981546  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.76729 0.05895044898
b 1.54182 0.05142957933
c 0.93430 0.03116489341

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 75.1630 0.0000
2 A1 82.7948 0.2499
3 B1 94.8459 0.0858
4 B2 104.9074 0.3431
5 B1 292.5365 8.3891
6 A2 359.2722 0.0000
7 B2 370.3142 4.0791
8 A1 387.4155 1.3685
9 B2 433.5278 1.8387
10 B1 458.9351 14.9614
11 A1 495.2810 16.4350
12 B2 529.0647 30.6829
13 A1 532.8682 22.5309
14 A2 608.5370 0.0000
15 B1 664.2971 0.1596
16 B2 752.2209 0.0964
17 A1 768.1985 68.0609
18 A2 805.0290 0.0000
19 B2 881.0867 9.1212
20 A2 937.1316 0.0000
21 A1 972.5802 0.0378
22 B1 1013.4721 9.5476
23 A1 1164.7995 0.9827
24 A2 1192.3275 0.0000
25 B2 1310.4192 9.5139
26 A1 1354.9551 2.8430
27 B1 1449.5465 0.0083
28 B2 2100.2834 961.8651
29 A1 2144.7115 741.6846
30 A2 3258.9211 0.0000
31 B2 3273.5172 0.5802
32 B1 3281.2116 0.8335
33 A1 3294.0813 0.0624
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST