WebMO Job Summary

385850: CHCl3 chloroform, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry CHCl3
Symmetry C3V
Basis 6-311+G(2d,p)
RB3LYP Energy -1419.38661758 Hartree
ZPE 0.019670 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1419.362447 Hartree
Enthalpy -1419.361502 Hartree
Free Energy -1419.395152 Hartree
Cv 13.854 cal/mol-K
Entropy 70.821 cal/mol-K
Dipole Moment 1.0822 Debye
Server class (387433)
CPU time 251.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1419.38475989  
1 -1419.38649471  
2 -1419.38661758  
3 -1419.38661758  
4 -1419.38661758  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.21637 0.10728655489
b 3.21637 0.10728655489
c 1.66758 0.05562448139

Partial Charges

Atom Symbol Charge
1 C -0.378567  
2 Cl 0.055119  
3 Cl 0.055119  
4 Cl 0.055119  
5 H 0.213210  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 E 256.5051 0.0126
2 E 256.5067 0.0127
3 A1 361.0642 0.1065
4 A1 658.4950 3.4330
5 E 726.8110 174.4313
6 E 726.8187 174.4376
7 E 1233.3702 22.0302
8 E 1233.3710 22.0324
9 A1 3181.1434 1.3278
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983