WebMO Job Summary
324247: C4H3N2F 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
3
FN
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-363.680989556 Hartree
ZPE
0.068825 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-363.607302 Hartree
Enthalpy
-363.606358 Hartree
Free Energy
-363.640865 Hartree
C
v
17.902 cal/mol-K
Entropy
72.627 cal/mol-K
Dipole Moment
2.1212 Debye
Server
class (325655)
CPU time
2460.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-363.619162861
1
-363.667363998
2
-363.680662154
3
-363.680976121
4
-363.680988679
5
-363.680989556
6
-363.680989556
7
-363.680989556
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.26485
0.20897290218
b
2.71653
0.09061368715
c
1.89488
0.06320639327
Partial Charges
Atom
Symbol
Charge
1
C
0.167399
2
N
-0.372188
3
C
0.466003
4
C
-0.037629
5
C
0.033646
6
N
-0.291057
7
H
0.110895
8
H
0.113556
9
F
-0.309929
10
H
0.119302
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
214.8087
3.6910
2
A"
393.3937
1.8461
3
A'
436.8433
1.2020
4
A'
555.8523
1.7159
5
A"
559.5870
8.0069
6
A'
686.7568
6.0562
7
A"
788.9949
5.2066
8
A"
851.3481
36.6923
9
A'
869.6179
63.9258
10
A"
981.0320
0.4898
11
A'
1009.1792
8.2491
12
A"
1017.8400
0.0936
13
A'
1080.2919
1.4583
14
A'
1192.1046
6.7764
15
A'
1248.1911
2.0073
16
A'
1294.8206
95.8745
17
A'
1330.8210
15.0153
18
A'
1420.0267
55.8345
19
A'
1501.0789
89.7242
20
A'
1600.6176
214.2081
21
A'
1624.4179
119.7449
22
A'
3162.3456
11.8582
23
A'
3175.2060
9.0870
24
A'
3215.3503
0.2646
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726)