Jump to
S2C1
Energy calculated at ROMP2/TZVP
| hartrees |
Energy at 0K | -4157.793100 |
Energy at 298.15K | |
HF Energy | -4157.440800 |
Nuclear repulsion energy | 212.782294 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at ROMP2/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.312 |
As2 |
0.000 |
0.000 |
1.232 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5442 |
As2 | 2.5442 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.317 |
|
|
|
2 |
As |
-0.317 |
|
|
|
Electric dipole moments
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (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 r
2) Å
2
<r2> |
126.385 |
(<r2>)1/2 |
11.242 |
Jump to
S1C1
Energy calculated at ROMP2/TZVP
| hartrees |
Energy at 0K | -4157.743191 |
Energy at 298.15K | |
HF Energy | -4157.382977 |
Nuclear repulsion energy | 213.969951 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at ROMP2/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.305 |
As2 |
0.000 |
0.000 |
1.225 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5300 |
As2 | 2.5300 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.271 |
|
|
|
2 |
As |
-0.271 |
|
|
|
Electric dipole moments
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (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 r
2) Å
2
<r2> |
125.350 |
(<r2>)1/2 |
11.196 |