WebMO Job Summary

134257: C6H6O4 dimethyl 2-butynedioate C2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C6H6O4
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -533.075412935 Hartree
ZPE 0.115427 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -532.948968 Hartree
Enthalpy -532.948024 Hartree
Free Energy -532.998663 Hartree
Cv 35.700 cal/mol-K
Entropy 106.580 cal/mol-K
Dipole Moment 2.4753 Debye
Server class (135203)
CPU time 651.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -533.074578109  
1 -533.075050637  
2 -533.073330939  
3 -533.075370373  
4 -533.075271252  
5 -533.075396937  
6 -533.075408303  
7 -533.075411662  
8 -533.075412675  
9 -533.075412853  
10 -533.075412918  
11 -533.075412935  
12 -533.075412935  
13 -533.075412935  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.34931 0.14507736549
b 0.44679 0.01490331021
c 0.44587 0.01487262231

Partial Charges

Atom Symbol Charge
1 C -0.220434  
2 O -0.432791  
3 C 0.451564  
4 C 0.114434  
5 C 0.114491  
6 C 0.451557  
7 O -0.432788  
8 C -0.220435  
9 H 0.176727  
10 H 0.178417  
11 H 0.179316  
12 O -0.447259  
13 O -0.447260  
14 H 0.176728  
15 H 0.178421  
16 H 0.179313  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 27.00 (28.1287) 2.4348
2 A 60.91 (63.4481) 2.2092
3 A 61.74 (64.3077) 0.5651
4 A 124.16 (129.3361) 0.4361
5 A 124.18 (129.3518) 0.2850
6 A 143.24 (149.2075) 0.6149
7 A 143.68 (149.6647) 1.3170
8 A 254.80 (265.4151) 8.4948
9 A 261.96 (272.8717) 12.9707
10 A 307.40 (320.2072) 27.5178
11 A 307.64 (320.4598) 0.8185
12 A 321.01 (334.3828) 1.3570
13 A 550.02 (572.9416) 8.0664
14 A 557.84 (581.0837) 0.3913
15 A 659.52 (687.0034) 17.3958
16 A 719.78 (749.7693) 18.4795
17 A 720.53 (750.5516) 19.7023
18 A 808.59 (842.2847) 5.7493
19 A 885.14 (922.0226) 23.9689
20 A 969.32 (1009.7064) 0.8125
21 A 1036.80 (1080.0051) 136.2819
22 A 1135.07 (1182.3626) 0.8779
23 A 1135.27 (1182.5748) 0.9614
24 A 1166.91 (1215.5273) 0.0352
25 A 1174.20 (1223.1205) 25.0976
26 A 1230.87 (1282.1584) 129.9841
27 A 1250.27 (1302.3669) 1315.7402
28 A 1430.02 (1489.6001) 0.2118
29 A 1432.19 (1491.8647) 45.0069
30 A 1451.91 (1512.4052) 6.9222
31 A 1451.94 (1512.4398) 7.4752
32 A 1461.06 (1521.9397) 7.2460
33 A 1461.09 (1521.9685) 7.9774
34 A 1729.29 (1801.3469) 211.1424
35 A 1731.71 (1803.8610) 317.1599
36 A 2248.95 (2342.6546) 0.0556
37 A 2956.55 (3079.7358) 54.6587
38 A 2956.73 (3079.9252) 0.8877
39 A 3030.85 (3157.1331) 16.6230
40 A 3030.85 (3157.1401) 17.2972
41 A 3064.53 (3192.2237) 14.7858
42 A 3064.57 (3192.2586) 12.1311
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM