return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for GaCl (Gallium monochloride)

using model chemistry: PBEPBE/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σg
Energy calculated at PBEPBE/3-21G*
 hartrees
Energy at 0K-2373.287697
Energy at 298.15K 
HF Energy-2373.287697
Nuclear repulsion energy122.903384
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/3-21G*
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 352 335 78.60 11.55 0.60 0.75

Unscaled Zero Point Vibrational Energy (zpe) 175.9 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 167.7 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/3-21G*
B
0.14113

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.804
Cl2 0.000 0.000 -1.465

Atom - Atom Distances (Å)
  Ga1 Cl2
Ga12.2691
Cl22.2691

picture of Gallium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.286      
2 Cl -0.286      


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 2.404 2.404
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.860 0.000 0.000
y 0.000 -27.860 0.000
z 0.000 0.000 -32.270
Traceless
 xyz
x 2.205 0.000 0.000
y 0.000 2.205 0.000
z 0.000 0.000 -4.410
Polar
3z2-r2-8.820
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 4.974 0.000 0.000
y 0.000 4.974 0.000
z 0.000 0.000 8.878


<r2> (average value of r2) Å2
<r2> 74.847
(<r2>)1/2 8.651