WebMO Job Summary
282: C8H5O3Mn, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
5
MnO
3
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
C
v
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
None
Loop
Cycle
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