Jump to
S2C1
Energy calculated at LSDA/6-31+G**
| hartrees |
Energy at 0K | -799.382854 |
Energy at 298.15K | -799.383112 |
Nuclear repulsion energy | 66.398074 |
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 LSDA/6-31+G**
Geometric Data calculated at LSDA/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at LSDA/6-31+G**
| hartrees |
Energy at 0K | -799.341023 |
Energy at 298.15K | -799.341291 |
Nuclear repulsion energy | 66.795410 |
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 LSDA/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
-1.073 |
Cl2 |
0.000 |
0.000 |
0.947 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.013 |
|
|
|
2 |
Cl |
-0.013 |
|
|
|
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 |
0.045 |
0.045 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.771 |
0.000 |
0.000 |
y |
0.000 |
-23.161 |
0.000 |
z |
0.000 |
0.000 |
-25.231 |
|
Traceless |
| x | y | z |
x |
-5.575 |
0.000 |
0.000 |
y |
0.000 |
4.340 |
0.000 |
z |
0.000 |
0.000 |
1.235 |
|
Polar |
3z2-r2 | 2.470 |
x2-y2 | -6.610 |
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 |
4.230 |
0.000 |
0.000 |
y |
0.000 |
2.747 |
0.000 |
z |
0.000 |
0.000 |
7.145 |
<r2> (average value of r
2) Å
2
<r2> |
48.795 |
(<r2>)1/2 |
6.985 |