WebMO Job Summary
324221: Benzyl fluoride cation, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
6
F(1+)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-369.899509092 Hartree
ZPE
0.110675 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-369.782499 Hartree
Enthalpy
-369.781555 Hartree
Free Energy
-369.819441 Hartree
C
v
24.006 cal/mol-K
Entropy
79.737 cal/mol-K
Dipole Moment
1.4000 Debye
Server
batch (331974)
CPU time
341.1 sec
Geometry Sequence Energies
Step
Energy
0
-369.878004201
1
-369.898029188
2
-369.899400205
3
-369.899499088
4
-369.899508286
5
-369.899509092
6
-369.899509092
7
-369.899509092
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.00982
0.16710960754
b
1.51280
0.05046157632
c
1.16193
0.03875781291
Partial Charges
Atom
Symbol
Charge
1
C
0.233409
2
C
0.070568
3
C
-0.114354
4
C
-0.120756
5
C
-0.073047
6
C
-0.116874
7
C
-0.108903
8
H
0.226017
9
H
0.221909
10
H
0.228993
11
H
0.221352
12
H
0.218281
13
F
-0.134925
14
H
0.248330
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
128.6738
0.0108
2
A'
213.5405
2.3134
3
A"
268.0267
13.1298
4
A"
397.5226
0.1913
5
A"
438.2545
7.1772
6
A'
440.0753
0.0922
7
A'
611.8660
2.7001
8
A'
636.3894
24.6713
9
A"
647.6575
36.7550
10
A"
789.7029
34.6593
11
A'
844.5953
3.1825
12
A"
847.0419
0.0909
13
A"
985.5380
0.4671
14
A'
1004.1960
8.8121
15
A"
1010.3989
2.6185
16
A"
1014.7272
1.0059
17
A'
1032.6585
1.2428
18
A"
1051.4368
1.1276
19
A'
1130.7021
7.6835
20
A'
1212.7086
5.1888
21
A'
1220.8724
25.9289
22
A'
1285.2104
26.6702
23
A'
1318.2505
140.3248
24
A'
1377.6085
46.9811
25
A'
1429.3702
40.1733
26
A'
1488.5018
85.2647
27
A'
1513.1770
61.3172
28
A'
1593.9255
15.2123
29
A'
1612.3827
182.7859
30
A'
1665.1678
384.3329
31
A'
3215.0636
0.7273
32
A'
3217.9716
2.3261
33
A'
3220.5204
1.3490
34
A'
3232.5396
1.8925
35
A'
3240.5634
3.2210
36
A'
3244.0047
1.3369
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686