WebMO Job Summary
385773: H4O2 water dimer, Coordinate Scan - 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(AddRedundant) NOSYMMETRY
Method
B3LYP
Stoichiometry
H
4
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-152.920100114 Hartree
Dipole Moment
3.9389 Debye
Server
class (387356)
CPU time
10627.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
225.2582942
7.51380790907
b
1.7091155
0.05700995653
c
1.7084405
0.05698744096
Partial Charges
Atom
Symbol
Charge
1
O
-0.549385
2
O
-0.549651
3
H
0.274805
4
H
0.274804
5
H
0.271965
6
H
0.277462
Coordinate Scan
Coordinate
Energy (au)
2.700000
-152.926629
2.729999
-152.926973
2.759999
-152.927243
2.789999
-152.927449
2.820000
-152.927598
2.850000
-152.927696
2.879999
-152.927749
2.909999
-152.927764
2.940000
-152.927745
2.969999
-152.927697
3.000000
-152.927623
3.030000
-152.927529
3.060000
-152.927416
3.090000
-152.927287
3.120000
-152.927147
3.150000
-152.926996
3.179999
-152.926838
3.210000
-152.926673
3.240000
-152.926504
3.270000
-152.926331
3.299999
-152.926156
3.330000
-152.92598
3.360000
-152.925804
3.389999
-152.925628
3.420000
-152.925453
3.450000
-152.925279
3.480000
-152.925108
3.510000
-152.924938
3.539999
-152.924772
3.570000
-152.924608
3.599999
-152.924447
3.630000
-152.92429
3.660000
-152.924137
3.690000
-152.923987
3.720000
-152.923841
3.750000
-152.923699
3.780000
-152.923561
3.809999
-152.923428
3.840000
-152.923298
3.870000
-152.923173
3.900000
-152.923051
3.930000
-152.922934
3.960000
-152.922821
3.990001
-152.922712
4.020001
-152.922606
4.050000
-152.922505
4.080000
-152.922407
4.110000
-152.922313
4.140000
-152.922222
4.170000
-152.922134
4.199999
-152.92205
4.229999
-152.92197
4.259999
-152.921892
4.290000
-152.921817
4.319999
-152.921745
4.350001
-152.921676
4.379999
-152.921609
4.410000
-152.921545
4.440000
-152.921483
4.470000
-152.921423
4.500000
-152.921366
4.530000
-152.92131
4.560000
-152.921257
4.590000
-152.921205
4.619999
-152.921156
4.650000
-152.921108
4.680000
-152.921062
4.710000
-152.921017
4.740000
-152.920974
4.770000
-152.920932
4.800000
-152.920891
4.830000
-152.920852
4.860000
-152.920814
4.890000
-152.920777
4.920000
-152.920742
4.950001
-152.920707
4.980000
-152.920674
5.010000
-152.920642
5.040001
-152.92061
5.070001
-152.92058
5.100000
-152.92055
5.130000
-152.920521
5.160000
-152.920493
5.190000
-152.920466
5.220000
-152.920439
5.250000
-152.920414
5.280000
-152.920389
5.310000
-152.920364
5.340000
-152.920341
5.370000
-152.920318
5.400000
-152.920295
5.430000
-152.920273
5.460000
-152.920252
5.490000
-152.920231
5.520000
-152.920211
5.550000
-152.920191
5.580000
-152.920172
5.610000
-152.920154
5.640000
-152.920135
5.670000
-152.920118
5.700000
-152.9201
Animation speed
Loop
None
Loop
Cycle
Quote
THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669