WebMO Job Summary
402318: PClF4 (eq), 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
ClF
4
P
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-1201.01481489 Hartree
ZPE
0.015045 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1200.993845 Hartree
Enthalpy
-1200.992901 Hartree
Free Energy
-1201.029809 Hartree
C
v
19.947 cal/mol-K
Entropy
77.679 cal/mol-K
Dipole Moment
0.3435 Debye
Server
batch (413488)
CPU time
80.6 sec
Geometry Sequence Energies
Step
Energy
0
-1201.01481489
1
-1201.01481489
2
-1201.01481489
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.03602
0.10127072643
b
2.21551
0.07390145886
c
1.96662
0.06559938209
Partial Charges
Atom
Symbol
Charge
1
P
1.307753
2
F
-0.261830
3
F
-0.323348
4
F
-0.323348
5
Cl
-0.137398
6
F
-0.261830
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2
133.5026
0.0127
2
A1
175.3854
0.2106
3
B1
341.1993
2.4094
4
A1
414.6966
1.7794
5
B2
465.2802
27.5297
6
A2
467.7438
0.0000
7
B1
515.2155
26.8907
8
A1
553.4977
118.4882
9
A1
696.5918
10.5962
10
A1
874.6528
255.5514
11
B1
973.9207
319.7311
12
B2
992.1823
204.0407
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9