WebMO Job Summary
122262: C4H4O3 succinic anhydride C2v, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
4
H
4
O
3
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-380.649286188 Hartree
ZPE
0.078645 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-380.564797 Hartree
Enthalpy
-380.563852 Hartree
Free Energy
-380.600491 Hartree
C
v
20.432 cal/mol-K
Entropy
77.113 cal/mol-K
Dipole Moment
4.6174 Debye
Server
class (123031)
CPU time
344.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-380.649286188
1
-380.649286188
2
-380.649286188
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.93934
0.19811505732
b
2.35941
0.07870144619
c
1.72439
0.05751945901
Partial Charges
Atom
Symbol
Charge
1
C
-0.176587
2
C
-0.176587
3
C
0.508860
4
O
-0.415187
5
C
0.508860
6
O
-0.418281
7
O
-0.418281
8
H
0.146801
9
H
0.146801
10
H
0.146801
11
H
0.146801
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A2
53.4356
0.0000
2
B1
140.5551
4.3484
3
A1
400.9696
11.9208
4
B1
550.3967
5.3828
5
A2
552.3516
0.0000
6
B2
556.5400
7.7022
7
A1
625.0930
2.0593
8
B2
663.7999
65.4136
9
A1
810.4467
0.6743
10
B1
823.4930
12.6407
11
B2
914.4087
192.4258
12
A1
1019.2288
5.5477
13
A2
1031.5770
0.0000
14
B2
1048.1418
312.4051
15
B1
1172.4972
2.3991
16
A1
1218.8093
176.5156
17
A2
1257.0025
0.0000
18
A1
1299.4021
18.2174
19
B2
1320.5283
7.1479
20
B2
1457.0297
0.3536
21
A1
1476.5065
23.7464
22
B2
1843.8336
698.1514
23
A1
1914.9404
115.1466
24
B2
3071.9287
8.0449
25
A1
3076.8945
0.0042
26
A2
3102.9863
0.0000
27
B1
3118.3698
1.2079
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown