WebMO Job Summary
567365: 2. Bromobenzene radical (C6H4Br), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
4
Br(2)
Symmetry
C2V
Basis
CC-pVTZ
UM062X Energy
-2805.17974612 Hartree
ZPE
0.078205 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2805.095938 Hartree
Enthalpy
-2805.094994 Hartree
Free Energy
-2805.132281 Hartree
C
v
20.680 cal/mol-K
Entropy
78.478 cal/mol-K
Dipole Moment
1.0032 Debye
Server
chem344 (2213756)
CPU time
6750.1 sec
Geometry Sequence Energies
Step
Energy
0
-2805.17198728
1
-2805.17959775
2
-2805.17974073
3
-2805.17974612
4
-2805.17974612
5
-2805.17974612
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.65552
0.18864784117
b
1.04286
0.03478606523
c
0.88050
0.02937031858
Partial Charges
Atom
Symbol
Charge
1
C
-0.123237
2
C
0.007195
3
C
-0.123237
4
C
-0.113693
5
C
0.012549
6
C
-0.113693
7
H
0.145771
8
Br
-0.097009
9
H
0.145771
10
H
0.129791
11
H
0.129791
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
186.3084
0.0016
2
B2
259.3265
0.0312
3
A1
327.0313
0.8361
4
A2
409.7691
0.0000
5
B1
470.5826
20.2515
6
B2
609.7720
0.0908
7
A1
679.1684
23.4232
8
B1
702.7636
0.2652
9
B1
814.1109
59.5332
10
A2
837.7808
0.0000
11
B1
977.3993
0.4743
12
A1
991.8571
13.9439
13
A2
995.1068
0.0000
14
A1
1067.9685
10.6968
15
A1
1099.1602
21.1504
16
B2
1111.6740
3.8259
17
A1
1187.4180
0.3617
18
B2
1300.9029
0.0118
19
B2
1319.6173
1.1290
20
B2
1405.7678
7.2924
21
A1
1494.8584
24.6474
22
A1
1603.5975
19.0773
23
B2
1665.8133
0.0625
24
A1
3192.1521
0.1276
25
B2
3192.1658
0.4950
26
B2
3212.4928
0.3568
27
A1
3213.4847
0.1388
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER