Jump to
S2C1
Energy calculated at B3LYP/CEP-121G*
| hartrees |
Energy at 0K | -7.052925 |
Energy at 298.15K | -7.053274 |
HF Energy | -7.052925 |
Nuclear repulsion energy | 1.822567 |
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/CEP-121G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.000 |
0.000 |
-1.361 |
P2 |
0.000 |
0.000 |
0.091 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.035 |
|
|
|
2 |
P |
-0.035 |
|
|
|
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 |
-0.506 |
0.506 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.385 |
0.000 |
0.000 |
y |
0.000 |
-13.385 |
0.000 |
z |
0.000 |
0.000 |
-13.057 |
|
Traceless |
| x | y | z |
x |
-0.164 |
0.000 |
0.000 |
y |
0.000 |
-0.164 |
0.000 |
z |
0.000 |
0.000 |
0.328 |
|
Polar |
3z2-r2 | 0.656 |
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 |
2.431 |
0.000 |
0.000 |
y |
0.000 |
2.431 |
0.000 |
z |
0.000 |
0.000 |
3.634 |
<r2> (average value of r
2) Å
2
<r2> |
10.185 |
(<r2>)1/2 |
3.191 |
Jump to
S1C1
Energy calculated at B3LYP/CEP-121G*
| hartrees |
Energy at 0K | -6.999090 |
Energy at 298.15K | -6.999439 |
Nuclear repulsion energy | 1.822178 |
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/CEP-121G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.000 |
0.000 |
-1.361 |
P2 |
0.000 |
0.000 |
0.091 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.046 |
|
|
|
2 |
P |
-0.046 |
|
|
|
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 |
-0.542 |
0.542 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.170 |
0.000 |
0.000 |
y |
0.000 |
-17.476 |
0.000 |
z |
0.000 |
0.000 |
-13.112 |
|
Traceless |
| x | y | z |
x |
5.124 |
0.000 |
0.000 |
y |
0.000 |
-5.835 |
0.000 |
z |
0.000 |
0.000 |
0.711 |
|
Polar |
3z2-r2 | 1.422 |
x2-y2 | 7.306 |
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 |
1.955 |
0.000 |
0.000 |
y |
0.000 |
3.001 |
0.000 |
z |
0.000 |
0.000 |
3.560 |
<r2> (average value of r
2) Å
2
<r2> |
10.380 |
(<r2>)1/2 |
3.222 |