Jump to
S2C1
S3C1
S4C1
Energy calculated at PBE1PBE/6-311G**
| hartrees |
Energy at 0K | -2265.721435 |
Energy at 298.15K | -2265.721910 |
HF Energy | -2265.721435 |
Nuclear repulsion energy | 110.228294 |
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 PBE1PBE/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.728 |
P2 |
0.000 |
0.000 |
-1.504 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.227 |
|
|
|
2 |
P |
-0.227 |
|
|
|
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 |
2.496 |
2.496 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.058 |
0.000 |
0.000 |
y |
0.000 |
-32.623 |
0.000 |
z |
0.000 |
0.000 |
-30.836 |
|
Traceless |
| x | y | z |
x |
3.671 |
0.000 |
0.000 |
y |
0.000 |
-3.176 |
0.000 |
z |
0.000 |
0.000 |
-0.495 |
|
Polar |
3z2-r2 | -0.991 |
x2-y2 | 4.565 |
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 |
7.868 |
0.000 |
0.000 |
y |
0.000 |
7.868 |
0.000 |
z |
0.000 |
0.000 |
14.765 |
<r2> (average value of r
2) Å
2
<r2> |
69.429 |
(<r2>)1/2 |
8.332 |
Jump to
S1C1
S3C1
S4C1
Energy calculated at PBE1PBE/6-311G**
| hartrees |
Energy at 0K | -2265.721435 |
Energy at 298.15K | -2265.721910 |
HF Energy | -2265.721435 |
Nuclear repulsion energy | 110.228294 |
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 PBE1PBE/6-311G**
Geometric Data calculated at PBE1PBE/6-311G**
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at PBE1PBE/6-311G**
| hartrees |
Energy at 0K | -2265.721435 |
Energy at 298.15K | -2265.721910 |
HF Energy | -2265.721435 |
Nuclear repulsion energy | 110.228294 |
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 PBE1PBE/6-311G**
Geometric Data calculated at PBE1PBE/6-311G**
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at PBE1PBE/6-311G**
| hartrees |
Energy at 0K | -2265.686132 |
Energy at 298.15K | -2265.686703 |
HF Energy | -2265.686132 |
Nuclear repulsion energy | 118.337101 |
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 PBE1PBE/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.678 |
P2 |
0.000 |
0.000 |
-1.401 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.271 |
|
|
|
2 |
P |
-0.271 |
|
|
|
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 |
3.630 |
3.630 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.270 |
0.000 |
0.000 |
y |
0.000 |
-32.270 |
0.000 |
z |
0.000 |
0.000 |
-23.654 |
|
Traceless |
| x | y | z |
x |
-4.308 |
0.000 |
0.000 |
y |
0.000 |
-4.308 |
0.000 |
z |
0.000 |
0.000 |
8.615 |
|
Polar |
3z2-r2 | 17.231 |
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 |
19.436 |
0.000 |
0.000 |
y |
0.000 |
19.436 |
0.000 |
z |
0.000 |
0.000 |
13.364 |
<r2> (average value of r
2) Å
2
<r2> |
62.070 |
(<r2>)1/2 |
7.878 |