Jump to
S1C2
Energy calculated at BLYP/6-31+G**
| hartrees |
Energy at 0K | -399.780006 |
Energy at 298.15K | |
HF Energy | -399.780006 |
Nuclear repulsion energy | 62.234743 |
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/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 |
2.011 |
Na3 |
0.000 |
0.000 |
-2.011 |
Atom - Atom Distances (Å)
|
O1 |
Na2 |
Na3 |
O1 | | 2.0109 | 2.0109 |
Na2 | 2.0109 | | 4.0219 | Na3 | 2.0109 | 4.0219 | |
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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-1.328 |
|
|
|
2 |
Na |
0.664 |
|
|
|
3 |
Na |
0.664 |
|
|
|
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 |
-21.140 |
0.000 |
0.000 |
y |
0.000 |
-21.140 |
0.000 |
z |
0.000 |
0.000 |
8.944 |
|
Traceless |
| x | y | z |
x |
-15.042 |
0.000 |
0.000 |
y |
0.000 |
-15.042 |
0.000 |
z |
0.000 |
0.000 |
30.084 |
|
Polar |
3z2-r2 | 60.169 |
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 |
13.505 |
0.000 |
0.000 |
y |
0.000 |
13.505 |
0.000 |
z |
0.000 |
0.000 |
34.021 |
<r2> (average value of r
2) Å
2
<r2> |
95.906 |
(<r2>)1/2 |
9.793 |
Jump to
S1C1
Energy calculated at BLYP/6-31+G**
| hartrees |
Energy at 0K | -399.780312 |
Energy at 298.15K | -399.781715 |
HF Energy | -399.780312 |
Nuclear repulsion energy | 62.505832 |
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/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.306 |
Na2 |
0.000 |
1.970 |
-0.111 |
Na3 |
0.000 |
-1.970 |
-0.111 |
Atom - Atom Distances (Å)
|
O1 |
Na2 |
Na3 |
O1 | | 2.0136 | 2.0136 |
Na2 | 2.0136 | | 3.9399 | Na3 | 2.0136 | 3.9399 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na2 |
O1 |
Na3 |
156.108 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-1.311 |
|
|
|
2 |
Na |
0.656 |
|
|
|
3 |
Na |
0.656 |
|
|
|
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 |
-1.844 |
1.844 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.175 |
0.000 |
0.000 |
y |
0.000 |
7.265 |
0.000 |
z |
0.000 |
0.000 |
-21.506 |
|
Traceless |
| x | y | z |
x |
-14.054 |
0.000 |
0.000 |
y |
0.000 |
28.605 |
0.000 |
z |
0.000 |
0.000 |
-14.551 |
|
Polar |
3z2-r2 | -29.102 |
x2-y2 | -28.440 |
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 |
12.787 |
0.000 |
0.000 |
y |
0.000 |
33.491 |
0.000 |
z |
0.000 |
0.000 |
12.168 |
<r2> (average value of r
2) Å
2
<r2> |
93.768 |
(<r2>)1/2 |
9.683 |