WebMO Job Summary
567402: 5. m,m-dinitro bromobenzene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
3
BrN
2
O
4
Symmetry
C1
Basis
CC-pVTZ
RM062X Energy
-3214.87486397 Hartree
ZPE
0.096758 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3214.767421 Hartree
Enthalpy
-3214.766477 Hartree
Free Energy
-3214.817143 Hartree
C
v
37.961 cal/mol-K
Entropy
106.637 cal/mol-K
Dipole Moment
2.9581 Debye
Server
chem344 (2213978)
CPU time
49026.4 sec
Geometry Sequence Energies
Step
Energy
0
-3214.87099097
1
-3214.87469599
2
-3214.87473357
3
-3214.86862882
4
-3214.87480397
5
-3214.87486257
6
-3214.87486209
7
-3214.87483502
8
-3214.87486397
9
-3214.87486397
10
-3214.87486397
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.61905
0.02064928531
b
0.43343
0.01445766858
c
0.25494
0.00850388304
Partial Charges
Atom
Symbol
Charge
1
C
-0.112475
2
C
0.004900
3
C
-0.112474
4
C
0.065574
5
C
-0.138065
6
C
0.065576
7
N
0.363443
8
O
-0.263707
9
O
-0.270026
10
H
0.207357
11
N
0.363445
12
O
-0.263706
13
O
-0.270026
14
H
0.195074
15
Br
-0.029963
16
H
0.195073
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
52.5862
0.0784
2
A
53.3991
0.0000
3
A
112.9942
5.8140
4
A
139.5569
0.3516
5
A
154.2831
2.7624
6
A
200.8809
0.0000
7
A
208.6664
1.2761
8
A
289.9201
0.6686
9
A
344.0926
1.0704
10
A
364.3851
1.0134
11
A
425.8463
2.2006
12
A
481.0746
0.0000
13
A
517.2797
3.9956
14
A
536.3282
3.8819
15
A
598.2437
2.1872
16
A
669.4379
8.8739
17
A
762.6700
48.2850
18
A
767.8360
67.6055
19
A
777.1879
41.7033
20
A
807.5238
0.0000
21
A
899.8234
1.1574
22
A
945.6971
14.2984
23
A
958.4966
39.1942
24
A
969.6001
14.4819
25
A
972.3126
0.0000
26
A
1024.4633
3.2337
27
A
1100.0559
56.6266
28
A
1131.1881
2.6513
29
A
1208.8217
45.0810
30
A
1250.5041
2.5719
31
A
1354.0510
14.9292
32
A
1460.5017
361.7726
33
A
1468.3282
136.5650
34
A
1477.8438
7.5226
35
A
1490.7322
5.6256
36
A
1663.6974
17.2608
37
A
1668.3277
253.4255
38
A
1719.3456
130.1697
39
A
1734.8692
253.8436
40
A
3231.4188
31.7118
41
A
3231.6675
3.3916
42
A
3245.9275
37.7167
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT