WebMO Job Summary
590996: C8H6O2N2 1,4-phthalazinediol, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
6
N
2
O
2
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-568.39492147 Hartree
ZPE
0.132996 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-568.253271 Hartree
Enthalpy
-568.252327 Hartree
Free Energy
-568.294932 Hartree
C
v
35.324 cal/mol-K
Entropy
89.670 cal/mol-K
Dipole Moment
2.5021 Debye
Server
batch (604045)
CPU time
1273.4 sec
Geometry Sequence Energies
Step
Energy
0
-568.333743562
1
-568.382381498
2
-568.394411389
3
-568.394892676
4
-568.394918075
5
-568.394921470
6
-568.394921470
7
-568.394921470
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.29477
0.04318887835
b
1.10170
0.03674875637
c
0.59523
0.01985473564
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
134.0510
0.2263
2
A2
136.3935
0.0000
3
B1
192.8504
2.2403
4
B2
252.7306
7.6512
5
A1
334.0053
0.3037
6
B1
419.7895
18.4047
7
A2
421.7593
0.0000
8
A2
457.0758
0.0000
9
B2
491.4825
0.8402
10
A1
496.5131
2.7888
11
A1
548.0609
0.1218
12
A2
548.8200
0.0000
13
B1
552.7344
169.4980
14
B2
580.7675
53.6406
15
A2
665.9544
0.0000
16
B1
672.1463
93.0271
17
A1
725.8805
4.6308
18
B2
785.9480
32.7809
19
A2
787.3579
0.0000
20
B1
794.3356
27.4034
21
B2
820.2925
0.6089
22
A2
896.8687
0.0000
23
B1
974.0528
0.9221
24
A2
1007.1644
0.0000
25
A1
1049.2608
22.2442
26
A1
1075.7509
37.8578
27
B2
1102.6376
30.5177
28
A1
1190.9904
6.8407
29
B2
1192.7196
15.9663
30
A1
1221.5229
7.2139
31
A1
1247.8867
3.5543
32
B2
1269.3638
357.8284
33
B2
1302.4515
1.6985
34
A1
1394.6794
4.0080
35
A1
1446.6427
35.6442
36
B2
1473.2957
277.7277
37
B2
1482.2285
92.7051
38
A1
1500.3688
14.9212
39
A1
1556.5712
1.7682
40
B2
1625.1750
115.9038
41
A1
1641.3863
5.9503
42
B2
1682.4704
4.6530
43
B2
3193.1655
5.2457
44
A1
3207.5177
16.0333
45
B2
3230.2792
3.7195
46
A1
3232.2921
4.5861
47
B2
3680.4726
46.5763
48
A1
3682.4097
101.4103
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON