WebMO Job Summary
359298: Butane (C4H10), Coordinate Scan - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry
C
4
H
10
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-157.297887544 Hartree
MP2 Energy
-157.82603650539 Hartree
Dipole Moment
0.0000 Debye
Server
batch (369017)
CPU time
511.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
23.4633242
0.78265225071
b
3.6425575
0.12150263967
c
3.4201014
0.11408230290
Partial Charges
Atom
Symbol
Charge
1
C
-0.476249
2
C
-0.297375
3
C
-0.297352
4
C
-0.476249
5
H
0.160308
6
H
0.155242
7
H
0.155262
8
H
0.151418
9
H
0.151388
10
H
0.151386
11
H
0.151410
12
H
0.155249
13
H
0.155249
14
H
0.160314
Coordinate Scan
Coordinate
Energy
0.000000
-157.816339
10.000147
-157.817
20.000145
-157.818679
30.000126
-157.820799
40.000048
-157.822801
49.999847
-157.824244
59.999863
-157.824903
69.999885
-157.824819
79.999813
-157.824132
89.999816
-157.822966
99.999826
-157.821634
109.999794
-157.820613
119.999948
-157.820272
130.000248
-157.820731
140.000209
-157.821849
150.000203
-157.823302
160.000218
-157.824696
170.000244
-157.825682
179.999762
-157.826037
Animation speed
Loop
None
Loop
Cycle
Quote
ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS