WebMO Job Summary
379177: C2H4O2 acetic acid Cs, Optimize + Vib Freq 12 proc + 10 - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
4
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-229.081786684 Hartree
ZPE
0.062061 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.015180 Hartree
Enthalpy
-229.014236 Hartree
Free Energy
-229.046863 Hartree
C
v
14.206 cal/mol-K
Entropy
68.669 cal/mol-K
Dipole Moment
1.5795 Debye
Server
batch (390361)
CPU time
426.4 sec
Geometry Sequence Energies
Step
Energy
0
-229.079844680
1
-229.081744175
2
-229.081784865
3
-229.081786684
4
-229.081786684
5
-229.081786684
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.28018
0.37626630354
b
9.40647
0.31376606546
c
5.29784
0.17671692061
Partial Charges
Atom
Symbol
Charge
1
C
-0.515339
2
C
0.555828
3
O
-0.450798
4
O
-0.556180
5
H
0.408415
6
H
0.185913
7
H
0.186248
8
H
0.185913
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
77.7580
0.6110
2
A'
419.5834
4.3692
3
A"
545.7304
18.8635
4
A'
582.1846
42.4481
5
A"
688.8878
110.9507
6
A'
866.3533
2.6500
7
A'
1009.5916
59.9685
8
A"
1079.5472
9.1719
9
A'
1226.5978
214.0186
10
A'
1364.3891
26.5474
11
A'
1433.2633
54.9387
12
A'
1501.0670
13.7998
13
A"
1505.0036
8.5961
14
A'
1858.0455
286.3660
15
A'
3073.1163
2.0451
16
A"
3134.8016
5.5580
17
A'
3187.2053
6.1600
18
A'
3688.3507
40.8905
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY