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S2C1
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Energy calculated at B2PLYP/cc-pVDZ
| hartrees |
Energy at 0K | -2265.569462 |
Energy at 298.15K | -2265.569928 |
HF Energy | -2265.516732 |
Nuclear repulsion energy | 108.879709 |
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 B2PLYP/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.737 |
P2 |
0.000 |
0.000 |
-1.523 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.162 |
|
|
|
2 |
P |
-0.162 |
|
|
|
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 |
1.933 |
1.933 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.196 |
0.000 |
0.000 |
y |
0.000 |
-27.891 |
0.000 |
z |
0.000 |
0.000 |
-30.158 |
|
Traceless |
| x | y | z |
x |
-3.171 |
0.000 |
0.000 |
y |
0.000 |
3.286 |
0.000 |
z |
0.000 |
0.000 |
-0.115 |
|
Polar |
3z2-r2 | -0.230 |
x2-y2 | -4.305 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.076 |
0.000 |
0.000 |
y |
0.000 |
7.076 |
0.000 |
z |
0.000 |
0.000 |
13.369 |
<r2> (average value of r
2) Å
2
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