Jump to
S2C1
Energy calculated at mPW1PW91/6-311G**
| hartrees |
Energy at 0K | -341.897706 |
Energy at 298.15K | -341.898055 |
HF Energy | -341.897706 |
Nuclear repulsion energy | 5.548763 |
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 mPW1PW91/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.000 |
0.000 |
-1.341 |
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 mPW1PW91/6-311G**
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 |
-0.638 |
0.638 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.500 |
0.000 |
0.000 |
y |
0.000 |
-14.500 |
0.000 |
z |
0.000 |
0.000 |
-14.280 |
|
Traceless |
| x | y | z |
x |
-0.110 |
0.000 |
0.000 |
y |
0.000 |
-0.110 |
0.000 |
z |
0.000 |
0.000 |
0.220 |
|
Polar |
3z2-r2 | 0.440 |
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 |
1.933 |
0.000 |
0.000 |
y |
0.000 |
1.933 |
0.000 |
z |
0.000 |
0.000 |
3.452 |
<r2> (average value of r
2) Å
2
<r2> |
10.929 |
(<r2>)1/2 |
3.306 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-311G**
| hartrees |
Energy at 0K | -341.839659 |
Energy at 298.15K | -341.840008 |
Nuclear repulsion energy | 5.552670 |
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 mPW1PW91/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.000 |
0.000 |
-1.340 |
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 mPW1PW91/6-311G**
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 |
-0.660 |
0.660 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.851 |
0.000 |
0.000 |
y |
0.000 |
-11.272 |
0.000 |
z |
0.000 |
0.000 |
-14.397 |
|
Traceless |
| x | y | z |
x |
-6.016 |
0.000 |
0.000 |
y |
0.000 |
5.352 |
0.000 |
z |
0.000 |
0.000 |
0.665 |
|
Polar |
3z2-r2 | 1.329 |
x2-y2 | -7.579 |
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 |
1.856 |
0.000 |
0.000 |
y |
0.000 |
1.817 |
0.000 |
z |
0.000 |
0.000 |
3.377 |
<r2> (average value of r
2) Å
2
<r2> |
11.184 |
(<r2>)1/2 |
3.344 |