Jump to
S1C2
Energy calculated at wB97X-D/6-31G
| hartrees |
Energy at 0K | -399.695548 |
Energy at 298.15K | -399.696604 |
HF Energy | -399.695548 |
Nuclear repulsion energy | |
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/6-31G
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 |
1.972 |
Na3 |
0.000 |
0.000 |
-1.972 |
Atom - Atom Distances (Å)
|
O1 |
Na2 |
Na3 |
O1 | | 1.9721 | 1.9721 |
Na2 | 1.9721 | | 3.9443 | Na3 | 1.9721 | 3.9443 | |
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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.951 |
|
|
|
2 |
Na |
0.475 |
|
|
|
3 |
Na |
0.475 |
|
|
|
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 |
-21.499 |
0.000 |
0.000 |
y |
0.000 |
-21.499 |
0.000 |
z |
0.000 |
0.000 |
9.322 |
|
Traceless |
| x | y | z |
x |
-15.410 |
0.000 |
0.000 |
y |
0.000 |
-15.410 |
0.000 |
z |
0.000 |
0.000 |
30.821 |
|
Polar |
3z2-r2 | 61.641 |
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 |
13.193 |
0.000 |
0.000 |
y |
0.000 |
13.193 |
0.000 |
z |
0.000 |
0.000 |
24.736 |
<r2> (average value of r
2) Å
2
<r2> |
92.577 |
(<r2>)1/2 |
9.622 |
Jump to
S1C1
Energy calculated at wB97X-D/6-31G
| hartrees |
Energy at 0K | -399.695548 |
Energy at 298.15K | -399.696987 |
HF Energy | -399.695548 |
Nuclear repulsion energy | |
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/6-31G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
-0.000 |
Na2 |
0.000 |
1.972 |
0.000 |
Na3 |
0.000 |
-1.972 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
Na2 |
Na3 |
O1 | | 1.9722 | 1.9722 |
Na2 | 1.9722 | | 3.9443 | Na3 | 1.9722 | 3.9443 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na2 |
O1 |
Na3 |
179.992 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.951 |
|
|
|
2 |
Na |
0.475 |
|
|
|
3 |
Na |
0.475 |
|
|
|
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 |
0.001 |
0.001 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.499 |
0.000 |
0.000 |
y |
0.000 |
9.323 |
0.000 |
z |
0.000 |
0.000 |
-21.499 |
|
Traceless |
| x | y | z |
x |
-15.411 |
0.000 |
0.000 |
y |
0.000 |
30.821 |
0.000 |
z |
0.000 |
0.000 |
-15.411 |
|
Polar |
3z2-r2 | -30.821 |
x2-y2 | -30.821 |
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 |
13.194 |
0.000 |
0.000 |
y |
0.000 |
24.737 |
0.000 |
z |
0.000 |
0.000 |
13.194 |
<r2> (average value of r
2) Å
2
<r2> |
92.579 |
(<r2>)1/2 |
9.622 |