WebMO Job Summary

385494: CH4ON2 C2, 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 CH4N2O
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -225.353775356 Hartree
ZPE 0.063446 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -225.285902 Hartree
Enthalpy -225.284958 Hartree
Free Energy -225.315965 Hartree
Cv 15.417 cal/mol-K
Entropy 65.259 cal/mol-K
Dipole Moment 3.7978 Debye
Server class (387077)
CPU time 451.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -225.351726739  
1 -225.353026788  
2 -225.353305990  
3 -225.353690540  
4 -225.353761701  
5 -225.353774842  
6 -225.353775356  
7 -225.353775356  
8 -225.353775356  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.21761 0.37417919299
b 10.32038 0.34425082168
c 5.42171 0.18084877906

Partial Charges

Atom Symbol Charge
1 C 0.496984  
2 O -0.526137  
3 N -0.442832  
4 H 0.216786  
5 H 0.240622  
6 N -0.442832  
7 H 0.240622  
8 H 0.216786  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 366.5204 67.5603
2 B 444.3354 124.1968
3 A 475.9246 1.9097
4 B 538.5183 189.4914
5 A 569.0122 76.0006
6 B 579.7955 81.1546
7 B 779.3556 59.6020
8 A 945.0040 10.2573
9 B 1047.0247 31.9455
10 A 1180.6969 4.8495
11 B 1404.2868 226.3646
12 A 1630.3223 0.5533
13 B 1630.9402 177.2644
14 A 1778.1606 464.5768
15 B 3562.4741 46.4607
16 A 3567.7688 3.4341
17 B 3674.5000 34.7756
18 A 3675.0687 40.3793
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE