WebMO Job Summary
484850: C8H8O 2-methyl-benzaldehde, Coordinate Scan - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry
C
8
H
8
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-384.888503032 Hartree
Dipole Moment
3.3354 Debye
Server
batch (497876)
CPU time
37643.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.4763194
0.08260112401
b
1.5568636
0.05193137981
c
0.9615996
0.03207551005
Coordinate Scan
Coordinate
Energy
-174.000092
-384.890162
-168.000060
-384.88981
-162.000089
-384.889227
-156.000052
-384.888423
-150.000060
-384.887408
-144.000085
-384.886201
-138.000136
-384.884825
-132.000131
-384.883319
-126.000157
-384.881737
-120.000156
-384.880148
-114.000167
-384.878633
-108.000154
-384.877286
-102.000109
-384.87622
-96.000043
-384.875545
-90.000020
-384.875324
-83.999959
-384.875553
-77.999927
-384.876172
-71.999900
-384.877099
-65.999947
-384.878251
-59.999915
-384.879553
-53.999915
-384.880931
-47.999930
-384.882318
-41.999922
-384.88365
-35.999904
-384.884877
-29.999953
-384.885958
-23.999976
-384.886864
-17.999991
-384.887578
-12.000018
-384.888091
-6.000003
-384.8884
-0.000048
-384.888503
0.000000
-384.888504
5.999967
-384.888401
11.999919
-384.888092
17.999900
-384.887579
23.999903
-384.886864
29.999881
-384.885958
35.999941
-384.884877
41.999935
-384.883651
47.999888
-384.882318
53.999900
-384.880931
59.999934
-384.879553
65.999913
-384.878252
71.999888
-384.8771
77.999925
-384.876173
83.999983
-384.875554
90.000089
-384.875325
96.000088
-384.875546
102.000201
-384.876221
108.000113
-384.877287
114.000106
-384.878634
120.000086
-384.880149
126.000129
-384.881737
132.000126
-384.88332
138.000118
-384.884825
144.000046
-384.886201
150.000121
-384.887409
156.000064
-384.888423
162.000048
-384.889228
168.000047
-384.88981
174.000001
-384.890162
179.999982
-384.89028
Animation speed
Loop
None
Loop
Cycle
Quote
THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN.