WebMO Job Summary
416714: CHFClBr, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CHBrClF
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-3170.43038077 Hartree
ZPE
0.021041 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3170.404995 Hartree
Enthalpy
-3170.404051 Hartree
Free Energy
-3170.438748 Hartree
C
v
13.107 cal/mol-K
Entropy
73.026 cal/mol-K
Dipole Moment
1.2866 Debye
Server
batch (427880)
CPU time
152.5 sec
Geometry Sequence Energies
Step
Energy
0
-3170.41896158
1
-3170.42871270
2
-3170.43017414
3
-3170.43037357
4
-3170.43038077
5
-3170.43038077
6
-3170.43038077
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.37943
0.21279487958
b
1.96967
0.06570111914
c
1.55399
0.05183552683
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
221.7023
0.0639
2
A
305.0429
0.4551
3
A
417.4232
1.3427
4
A
642.5674
73.8059
5
A
749.4796
209.9438
6
A
1133.9894
185.7903
7
A
1235.9226
84.4535
8
A
1348.7021
23.4224
9
A
3181.1591
5.1074
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7