WebMO Job Summary
198987: C2H3O2(-1) acetate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
2
H
3
O
2
(1-)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-228.607026799 Hartree
ZPE
0.047732 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-228.554830 Hartree
Enthalpy
-228.553885 Hartree
Free Energy
-228.587235 Hartree
C
v
13.090 cal/mol-K
Entropy
70.190 cal/mol-K
Dipole Moment
3.7397 Debye
Server
class (200055)
CPU time
160.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-228.564411432
1
-228.597995795
2
-228.605885020
3
-228.606965801
4
-228.607022570
5
-228.607026799
6
-228.607026799
7
-228.607026799
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.44990
0.38192755336
b
9.96154
0.33228120769
c
5.50844
0.18374178046
Partial Charges
Atom
Symbol
Charge
1
C
-0.380920
2
C
0.431575
3
O
-0.643859
4
O
-0.657402
5
H
0.083217
6
H
0.083695
7
H
0.083695
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
25.0863
0.0826
2
A'
434.8433
1.7463
3
A'
615.0494
5.1498
4
A"
616.6582
5.6825
5
A'
863.5250
61.0297
6
A'
995.8592
10.6546
7
A"
1033.8049
1.9703
8
A'
1322.2888
5.0947
9
A'
1346.4053
319.9593
10
A'
1462.6715
25.1466
11
A"
1476.2101
2.8314
12
A'
1637.5483
655.3833
13
A'
2996.8995
50.5724
14
A"
3053.4546
54.0627
15
A'
3071.4068
66.5740
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Make no judgements where you have no compassion. -- Anne McCaffrey