WebMO Job Summary
324226: benzyl fluoride molecular ion, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
7
F(1+,2)
Symmetry
CS
Basis
6-31G(d)
UB3LYP Energy
-370.473204132 Hartree
ZPE
0.119265 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-370.346956 Hartree
Enthalpy
-370.346012 Hartree
Free Energy
-370.385990 Hartree
C
v
26.158 cal/mol-K
Entropy
84.140 cal/mol-K
Dipole Moment
3.7468 Debye
Server
batch (331979)
CPU time
736.4 sec
Geometry Sequence Energies
Step
Energy
0
-370.408978678
1
-370.442947159
2
-370.457434904
3
-370.472904552
4
-370.473182663
5
-370.473202552
6
-370.473204132
7
-370.473204132
8
-370.473204132
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.75100
0.15847630163
b
1.47666
0.04925607568
c
1.13448
0.03784217947
Partial Charges
Atom
Symbol
Charge
1
C
-0.015312
2
C
0.111363
3
C
-0.113345
4
C
-0.102485
5
C
-0.059220
6
C
-0.097524
7
C
-0.112722
8
H
0.240968
9
H
0.236120
10
H
0.244211
11
H
0.233753
12
H
0.224720
13
F
-0.253121
14
H
0.231297
15
H
0.231297
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
95.6466
6.2796
2
A"
155.1795
5.5985
3
A'
214.6276
3.4752
4
A"
357.1089
0.0035
5
A"
377.5580
0.0014
6
A'
408.2144
2.0721
7
A'
487.4906
0.8102
8
A"
549.6010
11.5873
9
A'
592.7351
1.5449
10
A"
729.7608
54.0412
11
A'
777.4375
2.0988
12
A"
806.5180
0.3227
13
A"
921.5740
1.0349
14
A"
984.0397
9.0211
15
A'
985.9357
32.2781
16
A'
996.9560
2.9484
17
A"
1012.1260
1.0594
18
A"
1031.1028
0.0216
19
A'
1080.9314
7.3663
20
A'
1114.1193
85.4459
21
A'
1171.2663
40.9908
22
A'
1212.0612
5.1210
23
A'
1241.3254
1.8264
24
A"
1242.5290
0.0010
25
A'
1294.7691
12.9425
26
A'
1387.6532
39.9441
27
A'
1402.7674
7.0228
28
A'
1419.5865
12.6187
29
A'
1450.9581
121.7371
30
A'
1482.7593
75.4154
31
A'
1542.4022
44.5564
32
A'
1684.1574
1.7488
33
A'
2972.2760
130.6659
34
A"
2995.2908
0.6012
35
A'
3214.8689
0.7773
36
A'
3224.3379
0.5042
37
A'
3236.2058
2.6313
38
A'
3241.4587
4.3292
39
A'
3255.8781
9.5837
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986