WebMO Job Summary
379188: C2H4O2 fluoroacetic acid Cs, Optimize + Vib Freq 12 proc + 10 - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
3
FO
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-328.299035254 Hartree
ZPE
0.055016 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-328.239037 Hartree
Enthalpy
-328.238093 Hartree
Free Energy
-328.272485 Hartree
C
v
15.916 cal/mol-K
Entropy
72.383 cal/mol-K
Dipole Moment
2.7819 Debye
Server
batch (390372)
CPU time
220.2 sec
Geometry Sequence Energies
Step
Energy
0
-328.192462912
1
-328.280442168
2
-328.278465186
3
-328.286535480
4
-328.295711498
5
-328.298867182
6
-328.299026604
7
-328.299035254
8
-328.299035254
9
-328.299035254
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.62812
0.35451592315
b
3.89169
0.12981280536
c
2.90068
0.09675626997
Partial Charges
Atom
Symbol
Charge
1
C
-0.009212
2
C
0.521198
3
O
-0.429874
4
O
-0.561650
5
H
0.417401
6
H
0.172169
7
F
-0.282202
8
H
0.172169
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
86.1210
3.8302
2
A'
255.7988
0.1586
3
A'
460.7134
10.5884
4
A"
501.3032
18.9048
5
A'
637.0067
40.2664
6
A"
666.2132
121.6903
7
A'
869.2831
7.4242
8
A"
1055.4155
0.1350
9
A'
1136.1928
295.6570
10
A'
1175.6569
80.8672
11
A"
1264.7626
0.6046
12
A'
1341.4984
23.4254
13
A'
1453.1477
8.3810
14
A'
1517.7736
5.8984
15
A'
1883.2967
277.5603
16
A'
3056.4465
16.5562
17
A"
3099.4880
18.4402
18
A'
3688.9909
55.7532
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING