Jump to
S2C1
S3C1
S4C1
Energy calculated at HSEh1PBE/3-21G*
| hartrees |
Energy at 0K | -2254.868615 |
Energy at 298.15K | -2254.869078 |
HF Energy | -2254.868615 |
Nuclear repulsion energy | 109.464427 |
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 HSEh1PBE/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.733 |
P2 |
0.000 |
0.000 |
-1.515 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.144 |
|
|
|
2 |
P |
-0.144 |
|
|
|
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 |
2.036 |
2.036 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.003 |
0.000 |
0.000 |
y |
0.000 |
-32.250 |
0.000 |
z |
0.000 |
0.000 |
-30.554 |
|
Traceless |
| x | y | z |
x |
3.399 |
0.000 |
0.000 |
y |
0.000 |
-2.971 |
0.000 |
z |
0.000 |
0.000 |
-0.428 |
|
Polar |
3z2-r2 | -0.856 |
x2-y2 | 4.246 |
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 |
5.293 |
0.000 |
0.000 |
y |
0.000 |
20.650 |
0.000 |
z |
0.000 |
0.000 |
13.119 |
<r2> (average value of r
2) Å
2
<r2> |
69.986 |
(<r2>)1/2 |
8.366 |
Jump to
S1C1
S3C1
S4C1
Energy calculated at HSEh1PBE/3-21G*
| hartrees |
Energy at 0K | -2254.868615 |
Energy at 298.15K | -2254.869078 |
HF Energy | -2254.868615 |
Nuclear repulsion energy | 109.464427 |
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 HSEh1PBE/3-21G*
Geometric Data calculated at HSEh1PBE/3-21G*
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at HSEh1PBE/3-21G*
| hartrees |
Energy at 0K | -2254.868615 |
Energy at 298.15K | -2254.869078 |
HF Energy | -2254.868615 |
Nuclear repulsion energy | 109.464427 |
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 HSEh1PBE/3-21G*
Geometric Data calculated at HSEh1PBE/3-21G*
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at HSEh1PBE/3-21G*
| hartrees |
Energy at 0K | -2254.834349 |
Energy at 298.15K | -2254.834909 |
HF Energy | -2254.834349 |
Nuclear repulsion energy | 118.099298 |
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 HSEh1PBE/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.679 |
P2 |
0.000 |
0.000 |
-1.404 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.141 |
|
|
|
2 |
P |
-0.141 |
|
|
|
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 |
3.180 |
3.180 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.853 |
0.000 |
0.000 |
y |
0.000 |
-31.853 |
0.000 |
z |
0.000 |
0.000 |
-23.810 |
|
Traceless |
| x | y | z |
x |
-4.021 |
0.000 |
0.000 |
y |
0.000 |
-4.021 |
0.000 |
z |
0.000 |
0.000 |
8.042 |
|
Polar |
3z2-r2 | 16.085 |
x2-y2 | 0.000 |
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 |
14.320 |
0.000 |
0.000 |
y |
0.000 |
14.320 |
0.000 |
z |
0.000 |
0.000 |
12.462 |
<r2> (average value of r
2) Å
2
<r2> |
62.104 |
(<r2>)1/2 |
7.881 |