WebMO Job Summary
88: H2O, Molecular Orbitals - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
H
2
O
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-76.4089539395 Hartree
Dipole Moment
2.0952 Debye
Server
localhost (0)
CPU time
0.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
787.9448201
26.28301009827
b
432.3993762
14.42329066864
c
279.1891417
9.31274734403
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
A1
2
-
-19.13814 Ha
2
A1
2
-
-0.99793 Ha
3
B2
2
-
-0.5172 Ha
4
A1
2
-
-0.37221 Ha
5
B1
2
-
-0.2912 Ha
6
A1
0
-
0.06264 Ha
7
B2
0
-
0.14817 Ha
8
B2
0
-
0.77255 Ha
9
A1
0
-
0.86104 Ha
10
B1
0
-
0.89078 Ha
11
A1
0
-
0.8951 Ha
12
B2
0
-
1.06582 Ha
13
A1
0
-
1.19343 Ha
14
A1
0
-
1.72909 Ha
15
A2
0
-
1.74634 Ha
16
B1
0
-
1.77979 Ha
17
A1
0
-
2.28074 Ha
18
B2
0
-
2.57736 Ha
19
A1
0
-
3.55199 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA