WebMO Job Summary
556797: C6H6NBr 2-bromoaniline C1 in water, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
6
H
6
BrN
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-2858.71546006 Hartree
ZPE
0.107579 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2858.600824 Hartree
Enthalpy
-2858.599880 Hartree
Free Energy
-2858.640173 Hartree
C
v
27.092 cal/mol-K
Entropy
84.803 cal/mol-K
Dipole Moment
2.5274 Debye
Server
batch (569860)
CPU time
2164.6 sec
Geometry Sequence Energies
Step
Energy
0
-2858.71537018
1
-2858.71543564
2
-2858.71545430
3
-2858.71545890
4
-2858.71546006
5
-2858.71546006
6
-2858.71546006
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.83272
0.09448936837
b
0.97541
0.03253617541
c
0.72605
0.02421842113
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
143.8629
0.8063
2
A
217.3257
0.5200
3
A
254.3056
10.2611
4
A
294.3394
1.9314
5
A
339.3762
41.8358
6
A
447.0499
12.3188
7
A
449.8656
0.6997
8
A
544.6666
86.8194
9
A
557.2639
9.7057
10
A
617.5112
432.5814
11
A
663.9521
34.9679
12
A
737.4739
7.2410
13
A
763.3988
93.4424
14
A
846.9839
3.1823
15
A
865.9599
9.0750
16
A
949.8670
3.1403
17
A
985.5708
0.0252
18
A
1023.6392
76.8025
19
A
1068.4302
6.4893
20
A
1100.3815
25.0052
21
A
1172.9549
7.6773
22
A
1190.4638
11.4558
23
A
1298.7607
15.7577
24
A
1349.5588
50.7843
25
A
1361.6055
19.2262
26
A
1493.5485
23.8224
27
A
1530.9842
130.9661
28
A
1618.7528
1.5861
29
A
1647.5395
22.0524
30
A
1679.0477
210.4678
31
A
3185.0984
12.3793
32
A
3200.5348
16.2746
33
A
3211.5314
21.7883
34
A
3223.8541
17.9289
35
A
3543.7514
38.3411
36
A
3642.4270
39.0174
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