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

using model chemistry: PBEPBE/6-31+G**

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 PBEPBE/6-31+G**
 hartrees
Energy at 0K-317.393571
Energy at 298.15K-317.393583
HF Energy-317.393571
Nuclear repulsion energy33.294152
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 PBEPBE/6-31+G**
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 937 927 13.48      

Unscaled Zero Point Vibrational Energy (zpe) 468.7 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 463.3 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 PBEPBE/6-31+G**
B
0.61439

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.630
O2 0.000 0.000 -1.023

Atom - Atom Distances (Å)
  Al1 O2
Al11.6530
O21.6530

picture of Aluminum monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.441      
2 O -0.441      


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 4.236 4.236
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.286 0.000 0.000
y 0.000 -16.286 0.000
z 0.000 0.000 -18.999
Traceless
 xyz
x 1.356 0.000 0.000
y 0.000 1.356 0.000
z 0.000 0.000 -2.713
Polar
3z2-r2-5.425
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 5.129 0.000 0.000
y 0.000 5.129 0.000
z 0.000 0.000 7.614


<r2> (average value of r2) Å2
<r2> 24.268
(<r2>)1/2 4.926