Jump to
S2C1
Energy calculated at BLYP/cc-pVTZ
| hartrees |
Energy at 0K | -2236.508674 |
Energy at 298.15K | |
HF Energy | -2236.508674 |
Nuclear repulsion energy | 11.267459 |
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 BLYP/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.046 |
H2 |
0.000 |
0.000 |
-1.504 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.033 |
|
|
|
2 |
H |
-0.033 |
|
|
|
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 |
-0.106 |
0.106 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.189 |
0.000 |
0.000 |
y |
0.000 |
-19.189 |
0.000 |
z |
0.000 |
0.000 |
-19.067 |
|
Traceless |
| x | y | z |
x |
-0.061 |
0.000 |
0.000 |
y |
0.000 |
-0.061 |
0.000 |
z |
0.000 |
0.000 |
0.121 |
|
Polar |
3z2-r2 | 0.242 |
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 |
3.412 |
0.000 |
0.000 |
y |
0.000 |
3.412 |
0.000 |
z |
0.000 |
0.000 |
4.813 |
<r2> (average value of r
2) Å
2
<r2> |
14.291 |
(<r2>)1/2 |
3.780 |
Jump to
S1C1
Energy calculated at BLYP/cc-pVTZ
| hartrees |
Energy at 0K | -2236.463572 |
Energy at 298.15K | -2236.461880 |
HF Energy | -2236.463572 |
Nuclear repulsion energy | 11.283846 |
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 BLYP/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.046 |
H2 |
0.000 |
0.000 |
-1.502 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.026 |
|
|
|
2 |
H |
-0.026 |
|
|
|
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 |
-0.137 |
0.137 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.543 |
0.000 |
0.000 |
y |
0.000 |
-15.650 |
0.000 |
z |
0.000 |
0.000 |
-19.214 |
|
Traceless |
| x | y | z |
x |
-6.111 |
0.000 |
0.000 |
y |
0.000 |
5.728 |
0.000 |
z |
0.000 |
0.000 |
0.383 |
|
Polar |
3z2-r2 | 0.765 |
x2-y2 | -7.893 |
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 |
3.412 |
0.000 |
0.000 |
y |
0.000 |
3.412 |
0.000 |
z |
0.000 |
0.000 |
4.813 |
<r2> (average value of r
2) Å
2
<r2> |
14.484 |
(<r2>)1/2 |
3.806 |