WebMO Job Summary

391167: C2H4O4 formic acid dimer C2h, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C2H4O4
Symmetry C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -379.688023946 Hartree
ZPE 0.070236 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -379.611113 Hartree
Enthalpy -379.610169 Hartree
Free Energy -379.648231 Hartree
Cv 20.710 cal/mol-K
Entropy 80.109 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (392745)
CPU time 319.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -379.688023946  
1 -379.688023946  
2 -379.688023946  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.05618 0.20201242021
b 2.30608 0.07692254887
c 1.67013 0.05570954023

Partial Charges

Atom Symbol Charge
1 C 0.409417  
2 O -0.533585  
3 O -0.434348  
4 H 0.441005  
5 H 0.117510  
6 C 0.409417  
7 O -0.533585  
8 O -0.434348  
9 H 0.441005  
10 H 0.117510  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 75.8473 2.3818
2 AG 174.5258 0.0000
3 AU 184.7853 9.4051
4 AG 207.2588 0.0000
5 BG 260.4986 0.0000
6 BU 277.2947 75.2329
7 AG 688.7543 0.0000
8 BU 724.1230 37.9811
9 BG 987.2939 0.0000
10 AU 1007.9416 143.5407
11 BG 1076.4120 0.0000
12 AU 1101.5979 88.0337
13 AG 1255.1722 0.0000
14 BU 1259.7244 349.6909
15 BU 1401.5542 44.8637
16 AG 1402.8077 0.0000
17 BU 1454.1354 0.3214
18 AG 1485.5454 0.0000
19 AG 1690.2107 0.0000
20 BU 1764.5407 846.1675
21 AG 3049.6762 0.0000
22 BU 3058.6494 496.1589
23 AG 3069.7097 0.0000
24 BU 3171.8430 2275.1593
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU