WebMO Job Summary
24: Cl4Pt, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
# opt freq b3lyp/gen geom=connectivity gfinput pseudo=read
Stoichiometry
Cl
4
Pt(2-)
Symmetry
D4H
RB3LYP Energy
-1960.11792527 Hartree
ZPE
0.003820 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1960.105949 Hartree
Enthalpy
-1960.105005 Hartree
Free Energy
-1960.148447 Hartree
C
v
22.546 cal/mol-K
Entropy
91.432 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (505)
CPU time
16.9 sec
Geometry Sequence Energies
Step
Energy
0
-1960.11779645
1
-1960.11791028
2
-1960.11792527
3
-1960.11792527
4
-1960.11792527
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.23054
0.04104639617
b
1.23054
0.04104639617
c
0.61527
0.02052319809
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2U
74.4797
0.0000
2
A2U
124.6454
6.3444
3
B2G
138.4063
0.0000
4
EU
139.6832
0.0023
5
EU
139.6832
0.0023
6
B1G
251.5531
0.0000
7
EU
267.6223
93.6690
8
EU
267.6223
93.6690
9
A1G
273.1150
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE