WebMO Job Summary

317155: H3N ammonia, 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 H3N
Symmetry C3V
Basis 6-311+G(2d,p)
RB3LYP Energy -56.583837971 Hartree
ZPE 0.034217 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -56.546752 Hartree
Enthalpy -56.545808 Hartree
Free Energy -56.567654 Hartree
Cv 6.379 cal/mol-K
Entropy 45.980 cal/mol-K
Dipole Moment 1.6464 Debye
Server class (318564)
CPU time 107.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -56.5764690594  
1 -56.5837806984  
2 -56.5838307518  
3 -56.5838379710  
4 -56.5838379710  
5 -56.5838379710  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 298.06449 9.94236119175
b 298.06449 9.94236119175
c 187.53172 6.25538485028

Partial Charges

Atom Symbol Charge
1 N -0.674165  
2 H 0.224722  
3 H 0.224722  
4 H 0.224722  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A1 1039.5766 191.6195
2 E 1670.9871 24.1205
3 E 1670.9871 24.1208
4 A1 3466.2811 4.4139
5 E 3585.8727 3.8411
6 E 3585.8728 3.8411
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984