WebMO Job Summary
402544: C2H4Br(+1) ethyl bromonium, Optimize + Vib Freq - 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
Br(1+)
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-2649.9891415 Hartree
ZPE
0.054947 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2649.930581 Hartree
Enthalpy
-2649.929637 Hartree
Free Energy
-2649.960232 Hartree
C
v
11.339 cal/mol-K
Entropy
64.394 cal/mol-K
Dipole Moment
3.7047 Debye
Server
batch (413713)
CPU time
41.3 sec
Geometry Sequence Energies
Step
Energy
0
-2649.94270625
1
-2649.96889631
2
-2649.98441128
3
-2649.98833619
4
-2649.98902241
5
-2649.98913170
6
-2649.98914150
7
-2649.98914150
8
-2649.98914150
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
22.26559
0.74270013824
b
6.17591
0.20600618312
c
5.18009
0.17278920339
Partial Charges
Atom
Symbol
Charge
1
C
-0.259669
2
C
-0.259669
3
Br
0.298516
4
H
0.305205
5
H
0.305205
6
H
0.305205
7
H
0.305205
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2
458.3436
15.3557
2
A1
459.4802
47.1886
3
B1
843.0609
2.4110
4
B1
873.9487
1.3042
5
A2
906.1134
0.0000
6
A1
1107.1316
0.9577
7
B2
1120.0965
27.6320
8
A1
1194.4218
2.8796
9
A2
1219.9203
0.0000
10
B2
1483.7979
15.1081
11
A1
1531.0150
3.9092
12
A1
3174.7695
6.8974
13
B2
3176.4330
25.5089
14
A2
3278.2149
0.0000
15
B1
3292.1025
50.8811
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT.