WebMO Job Summary
456304: XeF4, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/DGDZVP OPT FREQ Geom=Connectivity
Stoichiometry
F
4
Xe
Symmetry
D4H
Basis
DGDZVP
RB3LYP Energy
-7633.17863549 Hartree
ZPE
0.006935 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-7633.165096 Hartree
Enthalpy
-7633.164152 Hartree
Free Energy
-7633.201817 Hartree
C
v
19.960 cal/mol-K
Entropy
79.272 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (467493)
CPU time
57.2 sec
Geometry Sequence Energies
Step
Energy
0
-7633.17863549
1
-7633.17863549
2
-7633.17863549
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.22759
0.10766081380
b
3.22759
0.10766081380
c
1.61379
0.05383024012
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
EU
149.1777
2.2624
2
EU
149.1777
2.2624
3
B2U
158.1474
0.0000
4
B2G
187.2163
0.0000
5
A2U
266.5488
38.2966
6
B1G
479.0220
0.0000
7
A1G
512.8143
0.0000
8
EU
570.9939
219.0476
9
EU
570.9939
219.0476
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592.