WebMO Job Summary
485835: CCl4, 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
CCl
4
Symmetry
TD
Basis
6-31G(d)
RB3LYP Energy
-1878.85424779 Hartree
ZPE
0.009312 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1878.839294 Hartree
Enthalpy
-1878.838350 Hartree
Free Energy
-1878.873553 Hartree
C
v
18.082 cal/mol-K
Entropy
74.091 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (498866)
CPU time
42.8 sec
Geometry Sequence Energies
Step
Energy
0
-1878.85209099
1
-1878.85424779
2
-1878.85424779
3
-1878.85424779
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.68788
0.05630161650
b
1.68788
0.05630161650
c
1.68788
0.05630161650
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
218.8097
0.0000
2
E
218.8097
0.0000
3
T2
316.2599
0.1496
4
T2
316.2599
0.1496
5
T2
316.2599
0.1496
6
A1
452.2089
0.0000
7
T2
749.6273
202.9476
8
T2
749.6273
202.9476
9
T2
749.6273
202.9476
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS)