Jump to
S2C1
S3C1
S4C1
Energy calculated at B3LYPultrafine/TZVP
| hartrees |
Energy at 0K | -2266.212553 |
Energy at 298.15K | -2266.213004 |
HF Energy | -2266.212553 |
Nuclear repulsion energy | 108.506740 |
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 B3LYPultrafine/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.739 |
P2 |
0.000 |
0.000 |
-1.528 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.223 |
|
|
|
2 |
P |
-0.223 |
|
|
|
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 |
2.286 |
2.286 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.873 |
0.000 |
0.000 |
y |
0.000 |
-32.288 |
0.000 |
z |
0.000 |
0.000 |
-30.688 |
|
Traceless |
| x | y | z |
x |
3.615 |
0.000 |
0.000 |
y |
0.000 |
-3.008 |
0.000 |
z |
0.000 |
0.000 |
-0.608 |
|
Polar |
3z2-r2 | -1.215 |
x2-y2 | 4.415 |
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 |
7.329 |
0.000 |
0.000 |
y |
0.000 |
7.329 |
0.000 |
z |
0.000 |
0.000 |
14.645 |
<r2> (average value of r
2) Å
2
<r2> |
70.901 |
(<r2>)1/2 |
8.420 |
Jump to
S1C1
S3C1
S4C1
Energy calculated at B3LYPultrafine/TZVP
| hartrees |
Energy at 0K | -2266.212553 |
Energy at 298.15K | -2266.213004 |
HF Energy | -2266.212553 |
Nuclear repulsion energy | 108.506740 |
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 B3LYPultrafine/TZVP
Geometric Data calculated at B3LYPultrafine/TZVP
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at B3LYPultrafine/TZVP
| hartrees |
Energy at 0K | -2266.212553 |
Energy at 298.15K | -2266.213004 |
HF Energy | -2266.212553 |
Nuclear repulsion energy | 108.506740 |
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 B3LYPultrafine/TZVP
Geometric Data calculated at B3LYPultrafine/TZVP
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at B3LYPultrafine/TZVP
| hartrees |
Energy at 0K | -2266.179768 |
Energy at 298.15K | -2266.180313 |
HF Energy | -2266.179768 |
Nuclear repulsion energy | 116.710137 |
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 B3LYPultrafine/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.688 |
P2 |
0.000 |
0.000 |
-1.421 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.220 |
|
|
|
2 |
P |
-0.220 |
|
|
|
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 |
3.234 |
3.234 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.962 |
0.000 |
0.000 |
y |
0.000 |
-31.962 |
0.000 |
z |
0.000 |
0.000 |
-23.838 |
|
Traceless |
| x | y | z |
x |
-4.062 |
0.000 |
0.000 |
y |
0.000 |
-4.062 |
0.000 |
z |
0.000 |
0.000 |
8.124 |
|
Polar |
3z2-r2 | 16.248 |
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 |
43.741 |
0.000 |
0.000 |
y |
0.000 |
43.741 |
0.000 |
z |
0.000 |
0.000 |
13.148 |
<r2> (average value of r
2) Å
2
<r2> |
63.207 |
(<r2>)1/2 |
7.950 |