WebMO Job Summary

391108: C2H4O2 anti methyl formate Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C2H4O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -229.136252051 Hartree
ZPE 0.060809 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -229.071363 Hartree
Enthalpy -229.070419 Hartree
Free Energy -229.101673 Hartree
Cv 12.099 cal/mol-K
Entropy 65.779 cal/mol-K
Dipole Moment 4.3385 Debye
Server class (392686)
CPU time 337.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -229.134950068  
1 -229.136195984  
2 -229.136248405  
3 -229.136252051  
4 -229.136252051  
5 -229.136252051  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 47.55951 1.58641449212
b 4.69527 0.15661734893
c 4.39341 0.14654838315

Partial Charges

Atom Symbol Charge
1 C -0.218347  
2 O -0.304486  
3 C 0.441818  
4 O -0.414904  
5 H 0.142281  
6 H 0.134762  
7 H 0.134762  
8 H 0.084115  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" -63.7236 7.5188
2 A" 179.9719 1.6799
3 A' 345.9876 0.8218
4 A' 632.3506 5.6680
5 A' 1023.8671 55.1025
6 A" 1032.1482 0.1647
7 A' 1118.8067 178.7509
8 A" 1168.9554 0.6852
9 A' 1240.4604 190.4412
10 A' 1410.5014 0.3286
11 A' 1477.2705 0.2153
12 A' 1496.8609 24.1010
13 A" 1499.8746 9.3594
14 A' 1827.8009 412.0991
15 A' 2948.1081 56.9328
16 A' 3033.8180 39.1382
17 A" 3101.9986 23.5093
18 A' 3153.0808 8.1234
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK