WebMO Job Summary
514246: CH3Cl Chloromethane, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
3
Cl
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-500.108533517 Hartree
ZPE
0.038114 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-500.067404 Hartree
Enthalpy
-500.066460 Hartree
Free Energy
-500.093057 Hartree
C
v
7.660 cal/mol-K
Entropy
55.978 cal/mol-K
Dipole Moment
2.0834 Debye
Server
batch (527286)
CPU time
83.1 sec
Geometry Sequence Energies
Step
Energy
0
-500.107849341
1
-500.108427618
2
-500.108530424
3
-500.108533517
4
-500.108533517
5
-500.108533517
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
156.41549
5.21745913968
b
13.03260
0.43472074271
c
13.03260
0.43472074271
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
719.9379
29.1645
2
E
1045.0194
4.2276
3
E
1045.0194
4.2276
4
A1
1413.8499
19.1161
5
E
1510.3403
6.0663
6
E
1510.3403
6.0662
7
A1
3095.4465
23.0361
8
E
3195.0893
7.4260
9
E
3195.0893
7.4261
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN