WebMO Job Summary
672907: C6H4ClBr UW-Bootcamp 1-bromo-4-chlorobenzene, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
4
BrCl
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-3265.48036879 Hartree
ZPE
0.080587 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3265.392850 Hartree
Enthalpy
-3265.391905 Hartree
Free Energy
-3265.432236 Hartree
C
v
25.232 cal/mol-K
Entropy
84.882 cal/mol-K
Dipole Moment
0.0196 Debye
Server
batch (686244)
CPU time
3223.3 sec
Geometry Sequence Energies
Step
Energy
0
-3265.47356928
1
-3265.48028167
2
-3265.48036400
3
-3265.48036879
4
-3265.48036879
5
-3265.48036879
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.70503
0.19029931700
b
0.43724
0.01458475650
c
0.40612
0.01354670503
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
88.6113
0.3128
2
B2
188.1842
0.4552
3
A1
259.6813
0.1255
4
B1
281.6587
0.1279
5
B2
337.7924
0.1082
6
A2
420.8699
0.0000
7
A1
491.7279
27.2149
8
B1
496.6126
18.1597
9
B2
641.2181
0.0001
10
B1
718.9392
0.1586
11
A1
742.0752
0.3064
12
A2
828.8753
0.0000
13
B1
837.4806
50.6393
14
B1
964.9919
0.0836
15
A2
974.0310
0.0000
16
A1
1028.3809
72.8647
17
A1
1083.1472
15.2626
18
A1
1100.8479
78.9727
19
B2
1126.8513
4.8181
20
A1
1201.5901
0.0360
21
B2
1297.0954
0.5096
22
B2
1324.4412
0.0943
23
B2
1418.1867
8.5589
24
A1
1509.4621
93.1761
25
B2
1606.6327
0.0320
26
A1
1607.2814
0.0329
27
A1
3192.2143
0.6089
28
B2
3193.2425
0.0136
29
B2
3204.9437
0.8319
30
A1
3206.5493
0.0799
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS