WebMO Job Summary
261986: C3H5O2Br methyl bromoacetate (H2O), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
C
3
H
5
BrO
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-2842.02005848 Hartree
ZPE
0.079911 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2841.933868 Hartree
Enthalpy
-2841.932924 Hartree
Free Energy
-2841.971821 Hartree
C
v
20.600 cal/mol-K
Entropy
81.866 cal/mol-K
Dipole Moment
4.4645 Debye
Server
class (262931)
CPU time
1224.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2842.01987798
1
-2842.02002366
2
-2842.02005848
3
-2842.02005848
4
-2842.02005848
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.79142
0.32660661530
b
0.90816
0.03029295687
c
0.83988
0.02801538123
Partial Charges
Atom
Symbol
Charge
1
C
-0.126564
2
O
-0.393304
3
C
0.516247
4
C
-0.296785
5
Br
-0.040878
6
H
0.191507
7
H
0.191507
8
O
-0.496991
9
H
0.150497
10
H
0.152382
11
H
0.152382
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
-13.8376
0.7336
2
A"
134.6884
5.7142
3
A'
152.9934
1.0057
4
A"
153.7458
8.6689
5
A'
263.0444
7.8007
6
A'
351.6728
26.9201
7
A"
572.7874
5.8326
8
A'
668.3771
12.3747
9
A'
690.4766
46.9170
10
A'
890.1765
22.5168
11
A"
900.2822
17.9058
12
A'
995.8006
42.3341
13
A"
1167.3673
0.9927
14
A"
1173.9971
0.6863
15
A'
1174.2504
568.0835
16
A'
1209.1707
67.4394
17
A'
1300.1782
110.9165
18
A'
1434.6226
40.8973
19
A'
1469.5177
16.9492
20
A"
1477.7113
14.9950
21
A'
1484.3518
17.7416
22
A'
1764.2101
404.2390
23
A'
3061.1203
32.9407
24
A'
3109.0048
9.7590
25
A"
3139.4301
20.0831
26
A"
3168.2956
2.6200
27
A'
3169.8144
12.8772
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST