WebMO Job Summary

282: C8H5O3Mn, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H5MnO3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1684.50753056 Hartree
ZPE 0.111451 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1684.385883 Hartree
Enthalpy -1684.384939 Hartree
Free Energy -1684.432446 Hartree
Cv 38.542 cal/mol-K
Entropy 99.987 cal/mol-K
Dipole Moment 3.5297 Debye
Server localhost (532)
CPU time 3430 sec

Geometry Sequence Energies

Step Energy  
0 -1684.42585032  
1 -1684.45496441  
2 -1684.47722514  
3 -1684.49507835  
4 -1684.50492338  
5 -1684.50696032  
6 -1684.50723368  
7 -1684.50740802  
8 -1684.50749414  
9 -1684.50751006  
10 -1684.50752584  
11 -1684.50753111  
12 -1684.50753140  
13 -1684.50753056  
14 -1684.50753087  
15 -1684.50753142  
16 -1684.50753056  
17 -1684.50753056  
18 -1684.50753056  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.01811 0.03396049410
b 0.83439 0.02783225454
c 0.82761 0.02760609808

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -0.2433 0.0000
2 A 91.5707 0.2566
3 A 91.9273 0.2231
4 A 109.3140 1.0395
5 A 124.3938 0.0514
6 A 128.1040 0.0287
7 A 345.5213 0.4107
8 A 347.0477 2.0003
9 A 379.3895 0.0173
10 A 381.3063 0.0003
11 A 482.8623 0.8546
12 A 482.9882 1.0950
13 A 497.3936 0.2330
14 A 539.5903 21.7158
15 A 548.5405 14.7480
16 A 606.1114 5.4235
17 A 606.6785 2.3460
18 A 636.9412 67.8126
19 A 641.8910 71.6592
20 A 678.5522 90.7972
21 A 845.4639 22.2599
22 A 849.6710 1.2430
23 A 854.0810 0.5188
24 A 858.2917 17.2359
25 A 869.6857 6.0861
26 A 935.6466 0.5049
27 A 939.7561 2.0387
28 A 1034.4858 7.5250
29 A 1043.9230 4.8916
30 A 1093.3700 0.4712
31 A 1094.0311 0.3200
32 A 1145.3504 0.6400
33 A 1305.0900 0.0004
34 A 1412.4770 0.3628
35 A 1413.8255 1.7662
36 A 1480.0317 2.2260
37 A 1485.9211 3.4356
38 A 2050.2063 931.6585
39 A 2050.6513 921.3490
40 A 2113.3829 655.6196
41 A 3253.8095 0.4295
42 A 3254.4498 0.0394
43 A 3267.0786 1.5136
44 A 3271.4790 0.5456
45 A 3279.1330 1.1681
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW