WebMO Job Summary
146409: C6H5Br bromobenzene, 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
6
H
5
Br
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-2805.85649299 Hartree
ZPE
0.090103 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2805.760659 Hartree
Enthalpy
-2805.759715 Hartree
Free Energy
-2805.796639 Hartree
C
v
21.457 cal/mol-K
Entropy
77.715 cal/mol-K
Dipole Moment
1.8705 Debye
Server
class (147394)
CPU time
961.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2805.85011482
1
-2805.85639840
2
-2805.85648818
3
-2805.85649299
4
-2805.85649299
5
-2805.85649299
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.71394
0.19059652261
b
0.98383
0.03281703638
c
0.83932
0.02799670164
Partial Charges
Atom
Symbol
Charge
1
C
-0.449305
2
C
-0.028133
3
C
-0.128063
4
C
-0.028133
5
C
-0.449305
6
C
0.651977
7
Br
-0.064980
8
H
0.113250
9
H
0.090520
10
H
0.088404
11
H
0.090520
12
H
0.113250
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B1
167.5964
0.4152
2
B2
249.5426
0.0086
3
A1
314.1558
2.3948
4
A2
415.4333
0.0000
5
B1
471.1454
8.4984
6
B2
629.3123
0.2399
7
A1
683.5035
21.2977
8
B1
696.9405
19.6539
9
B1
750.0659
59.7379
10
A2
844.0820
0.0000
11
B1
921.4879
1.9494
12
A2
977.2786
0.0000
13
B1
995.0877
0.1069
14
A1
1018.9975
5.7775
15
A1
1038.5727
28.7217
16
A1
1083.8864
22.0126
17
B2
1096.0363
4.4076
18
B2
1183.5062
0.0196
19
A1
1201.8170
0.0760
20
B2
1311.6539
0.1319
21
B2
1347.3381
1.3567
22
B2
1477.7969
6.9680
23
A1
1511.4576
38.4417
24
A1
1615.2781
27.8296
25
B2
1620.9044
2.0675
26
A1
3166.2278
0.0834
27
B2
3174.5973
8.9507
28
A1
3187.6374
12.1847
29
B2
3198.6224
4.2568
30
A1
3200.6490
1.5290
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981