Jump to
S1C2
Energy calculated at BLYP/3-21G
| hartrees |
Energy at 0K | -397.332336 |
Energy at 298.15K | |
HF Energy | -397.332336 |
Nuclear repulsion energy | 63.463828 |
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/3-21G
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 | | 1.9720 | 1.9720 |
Na2 | 1.9720 | | 3.9440 | Na3 | 1.9720 | 3.9440 | |
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 BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.540 |
|
|
|
2 |
Na |
0.270 |
|
|
|
3 |
Na |
0.270 |
|
|
|
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 |
-22.994 |
0.000 |
0.000 |
y |
0.000 |
-22.994 |
0.000 |
z |
0.000 |
0.000 |
1.447 |
|
Traceless |
| x | y | z |
x |
-12.220 |
0.000 |
0.000 |
y |
0.000 |
-12.220 |
0.000 |
z |
0.000 |
0.000 |
24.441 |
|
Polar |
3z2-r2 | 48.882 |
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 |
19.177 |
0.000 |
0.000 |
y |
0.000 |
19.177 |
0.000 |
z |
0.000 |
0.000 |
35.427 |
<r2> (average value of r
2) Å
2
<r2> |
94.826 |
(<r2>)1/2 |
9.738 |
Jump to
S1C1
Energy calculated at BLYP/3-21G
| hartrees |
Energy at 0K | -397.332735 |
Energy at 298.15K | -397.334180 |
HF Energy | -397.332735 |
Nuclear repulsion energy | 63.716074 |
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/3-21G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.385 |
Na2 |
0.000 |
1.912 |
-0.140 |
Na3 |
0.000 |
-1.912 |
-0.140 |
Atom - Atom Distances (Å)
|
O1 |
Na2 |
Na3 |
O1 | | 1.9827 | 1.9827 |
Na2 | 1.9827 | | 3.8243 | Na3 | 1.9827 | 3.8243 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na2 |
O1 |
Na3 |
149.329 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.531 |
|
|
|
2 |
Na |
0.265 |
|
|
|
3 |
Na |
0.265 |
|
|
|
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 |
-1.362 |
1.362 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.038 |
0.000 |
0.000 |
y |
0.000 |
-0.221 |
0.000 |
z |
0.000 |
0.000 |
-23.479 |
|
Traceless |
| x | y | z |
x |
-11.188 |
0.000 |
0.000 |
y |
0.000 |
23.038 |
0.000 |
z |
0.000 |
0.000 |
-11.850 |
|
Polar |
3z2-r2 | -23.699 |
x2-y2 | -22.817 |
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 |
17.441 |
0.000 |
0.000 |
y |
0.000 |
35.213 |
0.000 |
z |
0.000 |
0.000 |
14.967 |
<r2> (average value of r
2) Å
2
<r2> |
91.782 |
(<r2>)1/2 |
9.580 |