Jump to
S2C1
S3C1
S4C1
Energy calculated at wB97X-D/aug-cc-pVQZ
| hartrees |
Energy at 0K | -2266.243762 |
Energy at 298.15K | -2266.244230 |
HF Energy | -2266.243762 |
Nuclear repulsion energy | 109.595327 |
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/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.732 |
P2 |
0.000 |
0.000 |
-1.513 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.248 |
|
|
|
2 |
P |
-0.248 |
|
|
|
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 |
2.291 |
2.291 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.154 |
0.000 |
0.000 |
y |
0.000 |
-27.983 |
0.000 |
z |
0.000 |
0.000 |
-30.245 |
|
Traceless |
| x | y | z |
x |
-3.040 |
0.000 |
0.000 |
y |
0.000 |
3.216 |
0.000 |
z |
0.000 |
0.000 |
-0.176 |
|
Polar |
3z2-r2 | -0.352 |
x2-y2 | -4.171 |
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 |
-3.416 |
0.000 |
0.000 |
y |
0.000 |
7.586 |
0.000 |
z |
0.000 |
0.000 |
14.338 |
<r2> (average value of r
2) Å
2
<r2> |
69.776 |
(<r2>)1/2 |
8.353 |
Jump to
S1C1
S3C1
S4C1
Energy calculated at wB97X-D/aug-cc-pVQZ
| hartrees |
Energy at 0K | -2266.243762 |
Energy at 298.15K | -2266.244230 |
HF Energy | -2266.243762 |
Nuclear repulsion energy | 109.595327 |
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/aug-cc-pVQZ
Geometric Data calculated at wB97X-D/aug-cc-pVQZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at wB97X-D/aug-cc-pVQZ
| hartrees |
Energy at 0K | -2266.243762 |
Energy at 298.15K | -2266.244230 |
HF Energy | -2266.243762 |
Nuclear repulsion energy | 109.595327 |
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/aug-cc-pVQZ
Geometric Data calculated at wB97X-D/aug-cc-pVQZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at wB97X-D/aug-cc-pVQZ
| hartrees |
Energy at 0K | -2266.209539 |
Energy at 298.15K | -2266.210093 |
HF Energy | -2266.209539 |
Nuclear repulsion energy | 117.983449 |
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/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.680 |
P2 |
0.000 |
0.000 |
-1.406 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.018 |
|
|
|
2 |
P |
-0.018 |
|
|
|
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 |
3.503 |
3.503 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.871 |
0.000 |
0.000 |
y |
0.000 |
-31.871 |
0.000 |
z |
0.000 |
0.000 |
-23.521 |
|
Traceless |
| x | y | z |
x |
-4.175 |
0.000 |
0.000 |
y |
0.000 |
-4.175 |
0.000 |
z |
0.000 |
0.000 |
8.351 |
|
Polar |
3z2-r2 | 16.701 |
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 |
30.852 |
0.000 |
0.000 |
y |
0.000 |
30.852 |
0.000 |
z |
0.000 |
0.000 |
13.700 |
<r2> (average value of r
2) Å
2
<r2> |
62.138 |
(<r2>)1/2 |
7.883 |