WebMO Job Summary
13: C2F4, 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
C
2
F
4
Symmetry
D2H
Basis
6-31G(d)
RB3LYP Energy
-475.499616473 Hartree
ZPE
0.021491 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-475.472818 Hartree
Enthalpy
-475.471874 Hartree
Free Energy
-475.506024 Hartree
C
v
17.271 cal/mol-K
Entropy
71.875 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (15654)
CPU time
30.3 sec
Geometry Sequence Energies
Step
Energy
0
-475.497368557
1
-475.499587678
2
-475.499616473
3
-475.499616473
4
-475.499616473
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.41125
0.18049987101
b
3.22452
0.10755840962
c
2.02051
0.06739695900
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
AU
194.3867
0.0000
2
B2U
202.9770
4.8023
3
AG
391.2777
0.0000
4
B3U
416.4415
4.0571
5
B2G
481.4553
0.0000
6
B1U
544.3488
1.6399
7
B3G
546.4134
0.0000
8
AG
797.9289
0.0000
9
B1U
1201.6025
353.4940
10
B2U
1361.9932
377.0931
11
B3G
1367.8283
0.0000
12
AG
1926.9976
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL