WebMO Job Summary
575103: C6H2O4N2 dinitrobenzyne Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
2
N
2
O
4
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-639.899036003 Hartree
ZPE
0.080550 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-639.809091 Hartree
Enthalpy
-639.808146 Hartree
Free Energy
-639.854568 Hartree
C
v
33.747 cal/mol-K
Entropy
97.703 cal/mol-K
Dipole Moment
3.2107 Debye
Server
batch (588160)
CPU time
987.4 sec
Geometry Sequence Energies
Step
Energy
0
-639.899036003
1
-639.899036003
2
-639.899036003
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.16003
0.07205084526
b
0.60551
0.02019763953
c
0.47294
0.01577558032
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
50.5492
0.1656
2
A"
60.5918
1.1279
3
A'
150.0482
4.1908
4
A"
153.8596
4.4473
5
A"
204.1258
2.3747
6
A'
281.9120
0.5958
7
A'
346.7914
1.2807
8
A'
382.2192
13.2879
9
A"
451.4037
1.0328
10
A"
481.5108
2.0564
11
A'
486.7882
43.4780
12
A'
525.2616
23.0317
13
A'
581.0705
7.3034
14
A"
585.6026
0.0362
15
A'
724.0891
50.4024
16
A"
743.9855
31.7165
17
A"
768.7271
0.5353
18
A'
818.2085
26.2177
19
A'
903.3344
21.3688
20
A"
906.4495
7.1886
21
A'
944.1184
17.1547
22
A"
955.3700
14.6892
23
A'
1075.2284
81.7309
24
A'
1177.3186
7.6363
25
A'
1185.6262
8.1538
26
A'
1333.6605
1.1558
27
A'
1387.9662
365.2544
28
A'
1399.1863
49.3552
29
A'
1410.1460
38.3418
30
A'
1487.9298
7.3620
31
A'
1521.3676
14.3683
32
A'
1653.6360
95.0021
33
A'
1659.5793
292.9139
34
A'
2016.1529
2.1235
35
A'
3270.3671
20.5904
36
A'
3273.2294
7.9580
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV