WebMO Job Summary
133842: C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene, Coordinate Scan - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Method
B3LYP
Stoichiometry
C
16
H
14
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-618.111016151 Hartree
Dipole Moment
0.0116 Debye
Server
class (134740)
CPU time
24056.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.3539280
0.07851858635
b
0.1526663
0.00509239962
c
0.1433680
0.00478224172
Partial Charges
Atom
Symbol
Charge
1
C
-0.176480
2
C
-0.137221
3
C
-0.137217
4
C
-0.176476
5
C
0.180409
6
C
-0.196920
7
C
-0.129120
8
C
-0.129582
9
C
-0.130181
10
C
-0.180552
11
H
0.129333
12
H
0.130330
13
H
0.130016
14
H
0.130458
15
H
0.127444
16
H
0.127108
17
C
0.180410
18
C
-0.180548
19
C
-0.130179
20
C
-0.129587
21
C
-0.129116
22
C
-0.196916
23
H
0.127444
24
H
0.130457
25
H
0.130018
26
H
0.130330
27
H
0.129332
28
H
0.127108
29
H
0.124950
30
H
0.124949
Coordinate Scan
Coordinate
Energy (au)
0.000000
-618.111016
12.000004
-618.111156
24.000011
-618.111244
36.000012
-618.110775
47.999992
-618.109472
59.999941
-618.107403
71.999948
-618.104947
83.999893
-618.102686
95.999983
-618.101451
108.000073
-618.102266
120.000080
-618.105095
132.000081
-618.108767
144.000074
-618.112267
156.000058
-618.115036
168.000062
-618.116783
-179.999964
-618.117383
-168.000000
-618.116783
-156.000082
-618.115036
-144.000073
-618.112267
-132.000076
-618.108767
-120.000077
-618.105095
-108.000057
-618.102266
-96.000064
-618.101451
-83.999933
-618.102686
-71.999940
-618.104947
-59.999937
-618.107403
-47.999893
-618.109472
-35.999982
-618.110775
-24.000011
-618.111244
-11.999993
-618.111156
0.000018
-618.111016
Animation speed
Loop
None
Loop
Cycle
Quote
HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880