WebMO Job Summary
124477: 1.Naphthalene, 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 Geom=Connectivity
Stoichiometry
C
10
H
8
Symmetry
D2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-385.999679744 Hartree
ZPE
0.146814 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-385.846028 Hartree
Enthalpy
-385.845084 Hartree
Free Energy
-385.882781 Hartree
C
v
28.958 cal/mol-K
Entropy
79.340 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (126916)
CPU time
2438.6 sec
Geometry Sequence Energies
Step
Energy
0
-385.999410692
1
-385.999672395
2
-385.999679743
3
-385.999679744
4
-385.999679744
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.13713
0.10464339300
b
1.23776
0.04128722945
c
0.88757
0.02960614840
Partial Charges
Atom
Symbol
Charge
1
C
-0.166675
2
C
-0.166675
3
C
-0.151550
4
C
0.298020
5
C
0.298020
6
C
-0.151550
7
H
0.085543
8
C
-0.151550
9
C
-0.166675
10
C
-0.166675
11
C
-0.151550
12
H
0.085543
13
H
0.083672
14
H
0.083672
15
H
0.085543
16
H
0.085543
17
H
0.083672
18
H
0.083672
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B3U
171.9907
2.7285
2
AU
184.9309
0.0000
3
B1U
365.7348
1.5309
4
B1G
395.5428
0.0000
5
B2G
476.2162
0.0000
6
B3U
486.9915
22.5569
7
B3G
519.9688
0.0000
8
AG
520.0220
0.0000
9
AU
635.3404
0.0000
10
B2U
637.5004
3.3234
11
B1G
724.8709
0.0000
12
AG
772.7572
0.0000
13
B2G
779.6661
0.0000
14
B3U
794.7996
118.9381
15
B1U
810.8334
0.2320
16
AU
845.6586
0.0000
17
B2G
893.4147
0.0000
18
B1G
954.9971
0.0000
19
B3G
955.9432
0.0000
20
B3U
974.3188
4.2333
21
AU
985.3202
0.0000
22
B2G
990.3790
0.0000
23
B2U
1033.8629
8.6566
24
AG
1044.7425
0.0000
25
B1U
1153.6302
4.8646
26
B2U
1168.1843
0.8176
27
B3G
1172.5113
0.0000
28
AG
1188.0569
0.0000
29
B2U
1230.9483
0.5449
30
B3G
1273.9037
0.0000
31
B1U
1290.1049
6.4898
32
B2U
1388.8853
0.5547
33
AG
1390.3447
0.0000
34
B1U
1424.3424
4.0607
35
B3G
1494.1282
0.0000
36
AG
1495.7120
0.0000
37
B2U
1549.0383
8.2291
38
AG
1609.4365
0.0000
39
B1U
1637.0807
3.0439
40
B3G
1665.9346
0.0000
41
B3G
3155.8083
0.0000
42
B1U
3157.5642
4.8543
43
B2U
3159.7440
0.8347
44
AG
3163.0834
0.0000
45
B3G
3173.1595
0.0000
46
B1U
3174.4422
52.1682
47
B2U
3185.4976
38.0092
48
AG
3186.4665
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1