WebMO Job Summary

135315: C4H5O4(-1) hydrogen succinate, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C4H5O4(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -456.578822703 Hartree
ZPE 0.091441 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -456.479978 Hartree
Enthalpy -456.479033 Hartree
Free Energy -456.521011 Hartree
Cv 25.356 cal/mol-K
Entropy 88.350 cal/mol-K
Dipole Moment 10.4029 Debye
Server class (136424)
CPU time 1496.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -456.497605021  
1 -456.548961985  
2 -456.573291795  
3 -456.577917240  
4 -456.578721968  
5 -456.578819030  
6 -456.578822703  
7 -456.578822703  
8 -456.578822703  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.57639 0.18600834848
b 0.93137 0.03106715913
c 0.80576 0.02687726053

Partial Charges

Atom Symbol Charge
1 C -0.122433  
2 C -0.124416  
3 C 0.371332  
4 O -0.648744  
5 O -0.643738  
6 H 0.090354  
7 H 0.090354  
8 C 0.377993  
9 O -0.425926  
10 H 0.270974  
11 O -0.508460  
12 H 0.136355  
13 H 0.136355  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" -40.9258 3.3101
2 A" 33.5639 0.3346
3 A" 68.9962 5.1178
4 A' 130.9040 5.7145
5 A' 244.9572 1.5992
6 A' 366.3125 1.2441
7 A" 494.7461 26.0430
8 A' 534.5781 28.0355
9 A" 578.8680 11.8381
10 A' 603.4065 45.6515
11 A" 632.5121 66.2609
12 A' 683.9656 3.6837
13 A" 804.5745 20.4386
14 A' 859.4065 21.3116
15 A' 895.6724 17.6915
16 A" 1029.3654 0.0900
17 A' 1058.6715 135.0161
18 A' 1110.0193 214.8498
19 A" 1157.9072 1.2527
20 A' 1244.8155 17.5351
21 A" 1290.8377 0.4249
22 A' 1298.7687 3.6522
23 A' 1346.8252 244.9559
24 A' 1370.7134 91.3558
25 A' 1435.5175 25.7667
26 A' 1469.8769 8.9188
27 A' 1647.1040 647.2303
28 A' 1785.1532 297.0085
29 A' 3032.7427 22.5903
30 A' 3046.0809 19.3872
31 A" 3053.2035 3.2435
32 A" 3074.9416 31.9088
33 A' 3753.0439 21.7575
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980)