Jump to
S2C1
S3C1
S4C1
Energy calculated at HF/3-21G
| hartrees |
Energy at 0K | -2252.826354 |
Energy at 298.15K | -2252.826750 |
HF Energy | -2252.826354 |
Nuclear repulsion energy | 102.115049 |
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 HF/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.786 |
P2 |
0.000 |
0.000 |
-1.624 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.433 |
|
|
|
2 |
P |
-0.433 |
|
|
|
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 |
3.112 |
3.112 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.582 |
0.000 |
0.000 |
y |
0.000 |
-33.501 |
0.000 |
z |
0.000 |
0.000 |
-34.384 |
|
Traceless |
| x | y | z |
x |
5.361 |
0.000 |
0.000 |
y |
0.000 |
-2.018 |
0.000 |
z |
0.000 |
0.000 |
-3.342 |
|
Polar |
3z2-r2 | -6.685 |
x2-y2 | 4.919 |
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 |
10.012 |
0.000 |
0.000 |
y |
0.000 |
10.012 |
0.000 |
z |
0.000 |
0.000 |
14.226 |
<r2> (average value of r
2) Å
2
<r2> |
78.782 |
(<r2>)1/2 |
8.876 |
Jump to
S1C1
S3C1
S4C1
Energy calculated at HF/3-21G
| hartrees |
Energy at 0K | -2252.826354 |
Energy at 298.15K | -2252.826750 |
HF Energy | -2252.826354 |
Nuclear repulsion energy | 102.115049 |
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 HF/3-21G
Geometric Data calculated at HF/3-21G
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at HF/3-21G
| hartrees |
Energy at 0K | -2252.826354 |
Energy at 298.15K | -2252.826750 |
HF Energy | -2252.826354 |
Nuclear repulsion energy | 102.115049 |
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 HF/3-21G
Geometric Data calculated at HF/3-21G
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at HF/3-21G
| hartrees |
Energy at 0K | -2252.757034 |
Energy at 298.15K | -2252.757487 |
HF Energy | -2252.757034 |
Nuclear repulsion energy | 111.090814 |
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 HF/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.722 |
P2 |
0.000 |
0.000 |
-1.493 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.448 |
|
|
|
2 |
P |
-0.448 |
|
|
|
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 |
4.491 |
4.491 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.947 |
0.000 |
0.000 |
y |
0.000 |
-32.947 |
0.000 |
z |
0.000 |
0.000 |
-26.843 |
|
Traceless |
| x | y | z |
x |
-3.052 |
0.000 |
0.000 |
y |
0.000 |
-3.052 |
0.000 |
z |
0.000 |
0.000 |
6.104 |
|
Polar |
3z2-r2 | 12.208 |
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 |
-9.382 |
0.000 |
0.000 |
y |
0.000 |
-9.382 |
0.000 |
z |
0.000 |
0.000 |
14.475 |
<r2> (average value of r
2) Å
2
<r2> |
68.903 |
(<r2>)1/2 |
8.301 |