WebMO Job Summary
350797: Trifluoroacetate, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
2
F
3
O
2
(1-)
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-523.91797147 Hartree
MP2 Energy
-525.03898082034 Hartree
ZPE
0.026568 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-525.006465 Hartree
Enthalpy
-525.005520 Hartree
Free Energy
-525.043516 Hartree
C
v
19.421 cal/mol-K
Entropy
79.968 cal/mol-K
Dipole Moment
5.7164 Debye
Server
batch (360134)
CPU time
687.3 sec
Geometry Sequence Energies
Step
Energy
0
-523.905782935
1
-523.917899784
2
-523.912418788
3
-523.917955972
4
-523.917855702
5
-523.917859353
6
-523.917895298
7
-523.918028683
8
-523.917936370
9
-523.917668649
10
-523.917924813
11
-523.917866380
12
-523.917946429
13
-523.917974532
14
-523.917971470
15
-523.917971470
16
-523.917971470
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.82546
0.12760361036
b
2.54171
0.08478231964
c
2.10069
0.07007147591
Partial Charges
Atom
Symbol
Charge
1
C
1.051753
2
C
0.660234
3
O
-0.767198
4
O
-0.756267
5
F
-0.399532
6
F
-0.391982
7
F
-0.397008
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
33.5270
0.2340
2
A
255.7882
8.5794
3
A
260.7789
6.3631
4
A
398.8983
0.1786
5
A
426.7650
0.3508
6
A
509.8678
8.6785
7
A
592.1241
0.8111
8
A
711.4459
57.4691
9
A
787.0964
26.3846
10
A
825.6491
86.5523
11
A
1160.1987
365.0782
12
A
1201.8835
361.6633
13
A
1239.3575
299.7152
14
A
1455.1160
26.8271
15
A
1803.6692
643.2325
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ