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All results from a given calculation for AlO (Aluminum monoxide)

using model chemistry: ROHF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at ROHF/6-311G*
 hartrees
Energy at 0K-316.750385
Energy at 298.15K-316.750358
HF Energy-316.750385
Nuclear repulsion energy32.281176
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at ROHF/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 795 680 111.44      

Unscaled Zero Point Vibrational Energy (zpe) 397.4 cm-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 340.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at ROHF/6-311G*
B
0.57757

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.649
O2 0.000 0.000 -1.055

Atom - Atom Distances (Å)
  Al1 O2
Al11.7048
O21.7048

picture of Aluminum monoxide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.588      
2 O -0.588      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.924 1.924
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.255 0.000 0.000
y 0.000 -16.255 0.000
z 0.000 0.000 -20.726
Traceless
 xyz
x 2.236 0.000 0.000
y 0.000 2.236 0.000
z 0.000 0.000 -4.471
Polar
3z2-r2-8.942
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 25.476
(<r2>)1/2 5.047