Jump to
S1C2
Energy calculated at wB97X-D/6-31+G**
| hartrees |
Energy at 0K | -399.725453 |
Energy at 298.15K | -399.726603 |
HF Energy | -399.725453 |
Nuclear repulsion energy | 62.822043 |
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 wB97X-D/6-31+G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.000 |
Na2 |
0.000 |
0.000 |
1.981 |
Na3 |
0.000 |
0.000 |
-1.981 |
Atom - Atom Distances (Å)
|
O1 |
Na2 |
Na3 |
O1 | | 1.9806 | 1.9806 |
Na2 | 1.9806 | | 3.9611 | Na3 | 1.9806 | 3.9611 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na2 |
O1 |
Na3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-1.383 |
|
|
|
2 |
Na |
0.691 |
|
|
|
3 |
Na |
0.691 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.216 |
0.000 |
0.000 |
y |
0.000 |
-20.216 |
0.000 |
z |
0.000 |
0.000 |
15.244 |
|
Traceless |
| x | y | z |
x |
-17.730 |
0.000 |
0.000 |
y |
0.000 |
-17.730 |
0.000 |
z |
0.000 |
0.000 |
35.460 |
|
Polar |
3z2-r2 | 70.921 |
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 |
9.355 |
0.000 |
0.000 |
y |
0.000 |
9.355 |
0.000 |
z |
0.000 |
0.000 |
15.971 |
<r2> (average value of r
2) Å
2
<r2> |
92.552 |
(<r2>)1/2 |
9.620 |
Jump to
S1C1
Energy calculated at wB97X-D/6-31+G**
| hartrees |
Energy at 0K | -399.723481 |
Energy at 298.15K | -399.724963 |
HF Energy | -399.723481 |
Nuclear repulsion energy | 60.931101 |
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 wB97X-D/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.160 |
Na2 |
0.000 |
1.973 |
-0.058 |
Na3 |
0.000 |
-1.973 |
-0.058 |
Atom - Atom Distances (Å)
|
O1 |
Na2 |
Na3 |
O1 | | 1.9848 | 1.9848 |
Na2 | 1.9848 | | 3.9454 | Na3 | 1.9848 | 3.9454 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na2 |
O1 |
Na3 |
167.352 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-1.359 |
|
|
|
2 |
Na |
0.679 |
|
|
|
3 |
Na |
0.679 |
|
|
|
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 |
2.037 |
2.037 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.446 |
0.000 |
0.000 |
y |
0.000 |
16.326 |
0.000 |
z |
0.000 |
0.000 |
-20.685 |
|
Traceless |
| x | y | z |
x |
-18.266 |
0.000 |
0.000 |
y |
0.000 |
36.892 |
0.000 |
z |
0.000 |
0.000 |
-18.625 |
|
Polar |
3z2-r2 | -37.251 |
x2-y2 | -36.772 |
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 |
9.355 |
0.000 |
0.000 |
y |
0.000 |
9.355 |
0.000 |
z |
0.000 |
0.000 |
15.971 |
<r2> (average value of r
2) Å
2
<r2> |
96.837 |
(<r2>)1/2 |
9.841 |