Jump to
S2C1
Energy calculated at B3PW91/6-311G**
| hartrees |
Energy at 0K | -341.851322 |
Energy at 298.15K | -341.851671 |
HF Energy | -341.851322 |
Nuclear repulsion energy | 5.538952 |
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 B3PW91/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.000 |
0.000 |
-1.343 |
P2 |
0.000 |
0.000 |
0.090 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
-0.006 |
|
|
|
2 |
P |
0.006 |
|
|
|
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 |
-0.622 |
0.622 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.516 |
0.000 |
0.000 |
y |
0.000 |
-14.516 |
0.000 |
z |
0.000 |
0.000 |
-14.287 |
|
Traceless |
| x | y | z |
x |
-0.115 |
0.000 |
0.000 |
y |
0.000 |
-0.115 |
0.000 |
z |
0.000 |
0.000 |
0.230 |
|
Polar |
3z2-r2 | 0.459 |
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 |
1.931 |
0.000 |
0.000 |
y |
0.000 |
1.931 |
0.000 |
z |
0.000 |
0.000 |
3.481 |
<r2> (average value of r
2) Å
2
<r2> |
10.944 |
(<r2>)1/2 |
3.308 |
Jump to
S1C1
Energy calculated at B3PW91/6-311G**
| hartrees |
Energy at 0K | -341.794855 |
Energy at 298.15K | -341.795204 |
Nuclear repulsion energy | 5.543351 |
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 B3PW91/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.000 |
0.000 |
-1.342 |
P2 |
0.000 |
0.000 |
0.089 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.005 |
|
|
|
2 |
P |
-0.005 |
|
|
|
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 |
-0.644 |
0.644 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.865 |
0.000 |
0.000 |
y |
0.000 |
-11.282 |
0.000 |
z |
0.000 |
0.000 |
-14.402 |
|
Traceless |
| x | y | z |
x |
-6.023 |
0.000 |
0.000 |
y |
0.000 |
5.352 |
0.000 |
z |
0.000 |
0.000 |
0.672 |
|
Polar |
3z2-r2 | 1.343 |
x2-y2 | -7.583 |
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 |
1.861 |
0.000 |
0.000 |
y |
0.000 |
1.813 |
0.000 |
z |
0.000 |
0.000 |
3.404 |
<r2> (average value of r
2) Å
2
<r2> |
11.197 |
(<r2>)1/2 |
3.346 |