WebMO Job Summary
324275: C4H4N2F(+1) 1-protonated 4-fluoropyrimidine, 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
Method
B3LYP
Stoichiometry
C
4
H
4
FN
2
(1+)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-364.024340159 Hartree
ZPE
0.082489 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-363.936868 Hartree
Enthalpy
-363.935923 Hartree
Free Energy
-363.970679 Hartree
C
v
18.691 cal/mol-K
Entropy
73.150 cal/mol-K
Dipole Moment
6.4728 Debye
Server
class (325683)
CPU time
2719.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-363.958590620
1
-364.008429468
2
-364.023874189
3
-364.024316011
4
-364.024339119
5
-364.024340159
6
-364.024340159
7
-364.024340159
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.99225
0.19987994495
b
2.70150
0.09011234032
c
1.86203
0.06211063522
Partial Charges
Atom
Symbol
Charge
1
C
0.218483
2
N
-0.187089
3
C
0.022538
4
C
0.057476
5
C
0.516252
6
N
-0.291392
7
F
-0.222536
8
H
0.176832
9
H
0.190027
10
H
0.322536
11
H
0.196873
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
189.4006
0.7249
2
A"
415.2189
4.4011
3
A'
448.3720
0.9364
4
A"
530.8306
10.4730
5
A'
562.3113
5.1780
6
A'
658.2882
2.2505
7
A"
770.7336
93.1830
8
A"
779.5421
29.2242
9
A"
885.0330
16.1867
10
A'
888.4555
13.9695
11
A"
987.0420
1.0614
12
A"
1009.1722
0.1984
13
A'
1014.1282
11.1869
14
A'
1069.2168
7.0789
15
A'
1152.9757
0.6203
16
A'
1225.5050
14.2956
17
A'
1331.2043
24.7913
18
A'
1362.5343
68.6282
19
A'
1380.5402
3.0895
20
A'
1513.5433
250.5615
21
A'
1546.2283
22.9352
22
A'
1628.5344
143.9797
23
A'
1667.6825
205.8106
24
A'
3202.4227
11.4133
25
A'
3219.0486
10.8095
26
A'
3228.3698
27.6294
27
A'
3542.1476
183.3909
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980