Jump to
S2C1
Energy calculated at B3LYP/cc-pVTZ
| hartrees |
Energy at 0K | -801.584606 |
Energy at 298.15K | -801.584854 |
Nuclear repulsion energy | 65.981324 |
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 B3LYP/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
-1.086 |
Cl2 |
0.000 |
0.000 |
0.959 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.147 |
|
|
0.066 |
2 |
Cl |
-0.147 |
|
|
-0.066 |
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 |
-0.639 |
0.639 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.000 |
0.000 |
-0.647 |
0.647 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.794 |
0.000 |
0.000 |
y |
0.000 |
-25.794 |
0.000 |
z |
0.000 |
0.000 |
-24.271 |
|
Traceless |
| x | y | z |
x |
-0.762 |
0.000 |
0.000 |
y |
0.000 |
-0.762 |
0.000 |
z |
0.000 |
0.000 |
1.523 |
|
Polar |
3z2-r2 | 3.047 |
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 |
3.531 |
0.000 |
0.000 |
y |
0.000 |
3.531 |
0.000 |
z |
0.000 |
0.000 |
7.116 |
<r2> (average value of r
2) Å
2
<r2> |
49.123 |
(<r2>)1/2 |
7.009 |
Jump to
S1C1
Energy calculated at B3LYP/cc-pVTZ
| hartrees |
Energy at 0K | -801.539989 |
Energy at 298.15K | -801.540249 |
Nuclear repulsion energy | 66.500385 |
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 B3LYP/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
-1.078 |
Cl2 |
0.000 |
0.000 |
0.951 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.096 |
|
|
|
2 |
Cl |
-0.096 |
|
|
|
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 |
-0.259 |
0.259 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.060 |
0.000 |
0.000 |
y |
0.000 |
-29.129 |
0.000 |
z |
0.000 |
0.000 |
-24.342 |
|
Traceless |
| x | y | z |
x |
3.676 |
0.000 |
0.000 |
y |
0.000 |
-5.428 |
0.000 |
z |
0.000 |
0.000 |
1.753 |
|
Polar |
3z2-r2 | 3.505 |
x2-y2 | 6.069 |
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 |
3.418 |
0.000 |
0.000 |
y |
0.000 |
3.627 |
0.000 |
z |
0.000 |
0.000 |
7.178 |
<r2> (average value of r
2) Å
2
<r2> |
48.744 |
(<r2>)1/2 |
6.982 |