Jump to
S2C1
S3C1
S4C1
Energy calculated at wB97X-D/cc-pVTZ
| hartrees |
Energy at 0K | -2266.236162 |
Energy at 298.15K | -2266.236633 |
HF Energy | -2266.236162 |
Nuclear repulsion energy | 109.447815 |
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 wB97X-D/cc-pVTZ
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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.104 |
|
|
|
2 |
P |
-0.104 |
|
|
|
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 |
2.215 |
2.215 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.923 |
0.000 |
0.000 |
y |
0.000 |
-27.755 |
0.000 |
z |
0.000 |
0.000 |
-30.138 |
|
Traceless |
| x | y | z |
x |
-2.976 |
0.000 |
0.000 |
y |
0.000 |
3.275 |
0.000 |
z |
0.000 |
0.000 |
-0.299 |
|
Polar |
3z2-r2 | -0.598 |
x2-y2 | -4.167 |
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 |
6.274 |
0.000 |
0.000 |
y |
0.000 |
-3.203 |
0.000 |
z |
0.000 |
0.000 |
13.538 |
<r2> (average value of r
2) Å
2
<r2> |
69.795 |
(<r2>)1/2 |
8.354 |
Jump to
S1C1
S3C1
S4C1
Energy calculated at wB97X-D/cc-pVTZ
| hartrees |
Energy at 0K | -2266.236162 |
Energy at 298.15K | -2266.236633 |
HF Energy | -2266.236162 |
Nuclear repulsion energy | 109.447815 |
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 wB97X-D/cc-pVTZ
Geometric Data calculated at wB97X-D/cc-pVTZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at wB97X-D/cc-pVTZ
| hartrees |
Energy at 0K | -2266.236162 |
Energy at 298.15K | -2266.236633 |
HF Energy | -2266.236162 |
Nuclear repulsion energy | 109.447815 |
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 wB97X-D/cc-pVTZ
Geometric Data calculated at wB97X-D/cc-pVTZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at wB97X-D/cc-pVTZ
| hartrees |
Energy at 0K | -2266.201396 |
Energy at 298.15K | -2266.201953 |
HF Energy | -2266.201396 |
Nuclear repulsion energy | 117.680627 |
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 wB97X-D/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.682 |
P2 |
0.000 |
0.000 |
-1.409 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.038 |
|
|
|
2 |
P |
-0.038 |
|
|
|
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 |
3.371 |
3.371 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.649 |
0.000 |
0.000 |
y |
0.000 |
-31.649 |
0.000 |
z |
0.000 |
0.000 |
-23.407 |
|
Traceless |
| x | y | z |
x |
-4.121 |
0.000 |
0.000 |
y |
0.000 |
-4.121 |
0.000 |
z |
0.000 |
0.000 |
8.242 |
|
Polar |
3z2-r2 | 16.484 |
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 |
31.982 |
0.000 |
0.000 |
y |
0.000 |
31.982 |
0.000 |
z |
0.000 |
0.000 |
12.950 |
<r2> (average value of r
2) Å
2
<r2> |
62.248 |
(<r2>)1/2 |
7.890 |