WebMO Job Summary
264461: C8H6O4 endo D-A product, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
6
O
4
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-609.315638072 Hartree
ZPE
0.131863 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-609.175572 Hartree
Enthalpy
-609.174628 Hartree
Free Energy
-609.217507 Hartree
C
v
33.079 cal/mol-K
Entropy
90.246 cal/mol-K
Dipole Moment
3.0383 Debye
Server
batch (272005)
CPU time
1577.7 sec
Geometry Sequence Energies
Step
Energy
0
-609.305302009
1
-609.313431077
2
-609.314835465
3
-609.314807777
4
-609.315308922
5
-609.315590379
6
-609.315631959
7
-609.315637680
8
-609.315638072
9
-609.315638072
10
-609.315638072
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.45496
0.04853224159
b
1.15549
0.03854299764
c
0.82721
0.02759275552
Partial Charges
Atom
Symbol
Charge
1
C
0.083590
2
C
-0.122667
3
C
-0.122667
4
C
0.083590
5
C
-0.241683
6
C
-0.241683
7
C
0.627983
8
O
-0.444342
9
C
0.627983
10
O
-0.427568
11
O
-0.427568
12
H
0.198827
13
H
0.198827
14
O
-0.457109
15
H
0.163946
16
H
0.168297
17
H
0.168297
18
H
0.163946
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
70.8235
0.4829
2
A'
138.9921
7.8807
3
A'
173.1314
2.6866
4
A"
216.1599
4.7111
5
A'
360.8134
3.6311
6
A"
418.7802
0.0028
7
A'
432.6487
9.3354
8
A"
556.8344
0.3194
9
A'
558.8886
10.6432
10
A'
618.9748
1.4193
11
A"
619.7854
23.6469
12
A'
658.9892
3.0726
13
A"
716.4088
1.8906
14
A'
749.3445
30.9018
15
A"
766.8485
1.5877
16
A'
803.4913
6.6042
17
A"
852.5643
1.0630
18
A'
855.7799
52.0024
19
A"
888.6236
0.0403
20
A'
908.6392
40.4026
21
A"
936.0784
47.9582
22
A"
952.4308
124.5130
23
A'
955.4074
20.6870
24
A'
979.0600
15.2765
25
A"
991.2690
13.8553
26
A'
1035.5048
20.6251
27
A"
1049.3558
9.9790
28
A"
1101.7463
192.1217
29
A'
1110.3331
6.2759
30
A'
1165.1055
13.4262
31
A"
1219.4601
0.4414
32
A'
1246.6074
183.6311
33
A"
1254.1349
0.1965
34
A'
1274.9754
5.0166
35
A"
1282.0003
0.1586
36
A"
1316.2039
3.0306
37
A'
1329.5744
6.1350
38
A'
1355.3532
13.2365
39
A"
1359.3013
14.4643
40
A'
1654.0888
1.3681
41
A"
1873.7571
523.0655
42
A'
1939.4499
120.3120
43
A"
3126.3747
2.3226
44
A'
3134.7760
3.1341
45
A"
3180.3919
24.4429
46
A'
3183.2057
8.2910
47
A"
3243.6220
0.2866
48
A'
3265.2332
1.3550
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby