WebMO Job Summary
105285: C4H6O cyclobutanone C2v, Optimize + Vib Freq - Gaussian
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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
6
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-231.303137242 Hartree
ZPE
0.090259 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-231.207837 Hartree
Enthalpy
-231.206893 Hartree
Free Energy
-231.242004 Hartree
C
v
17.109 cal/mol-K
Entropy
73.896 cal/mol-K
Dipole Moment
3.0822 Debye
Server
class (106041)
CPU time
266.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-231.297460528
1
-231.302778151
2
-231.303101600
3
-231.303137242
4
-231.303137242
5
-231.303137242
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.84781
0.36184399275
b
4.80081
0.16013778439
c
3.54943
0.11839624064
Partial Charges
Atom
Symbol
Charge
1
C
-0.206370
2
C
-0.142298
3
C
-0.206370
4
C
0.299648
5
O
-0.409260
6
H
0.118419
7
H
0.118419
8
H
0.095487
9
H
0.095487
10
H
0.118419
11
H
0.118419
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B1
9.9872
4.2676
2
B1
402.0643
1.4786
3
B2
457.9966
3.4598
4
A2
624.0395
0.0000
5
A1
671.7803
0.6602
6
B1
742.1615
3.1195
7
A1
833.7306
4.5288
8
B2
913.4780
0.2268
9
A2
950.9527
0.0000
10
A1
961.0042
2.5104
11
B2
1081.3131
79.8067
12
B1
1097.4570
0.1183
13
B2
1188.5374
1.7664
14
B1
1222.6332
0.0061
15
A2
1224.1975
0.0000
16
A1
1237.0279
3.4664
17
B2
1271.4730
6.5341
18
B2
1427.3496
22.1365
19
A1
1442.3055
0.8403
20
A1
1499.2897
1.0743
21
A1
1850.2321
343.6823
22
B2
3051.2514
15.1754
23
A1
3055.3528
8.3459
24
A1
3078.9378
24.1181
25
B1
3094.4470
2.9838
26
A2
3101.5602
0.0000
27
B1
3128.5231
25.7685
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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