Jump to
S2C1
Energy calculated at B3PW91/3-21G
| hartrees |
Energy at 0K | -68.910893 |
Energy at 298.15K | -68.909913 |
HF Energy | -68.910893 |
Nuclear repulsion energy | 9.010611 |
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 B3PW91/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.046 |
N2 |
0.000 |
0.000 |
0.598 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.269 |
|
|
|
2 |
N |
-0.269 |
|
|
|
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 |
-1.080 |
1.080 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.729 |
0.000 |
0.000 |
y |
0.000 |
-10.729 |
0.000 |
z |
0.000 |
0.000 |
-15.333 |
|
Traceless |
| x | y | z |
x |
2.302 |
0.000 |
0.000 |
y |
0.000 |
2.302 |
0.000 |
z |
0.000 |
0.000 |
-4.604 |
|
Polar |
3z2-r2 | -9.209 |
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 |
4.062 |
0.000 |
0.000 |
y |
0.000 |
4.062 |
0.000 |
z |
0.000 |
0.000 |
3.994 |
<r2> (average value of r
2) Å
2
<r2> |
14.542 |
(<r2>)1/2 |
3.813 |
Jump to
S1C1
Energy calculated at B3PW91/3-21G
| hartrees |
Energy at 0K | -68.895934 |
Energy at 298.15K | -68.894988 |
HF Energy | -68.895934 |
Nuclear repulsion energy | 9.632670 |
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 B3PW91/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.979 |
N2 |
0.000 |
0.000 |
0.559 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.313 |
|
|
|
2 |
N |
-0.313 |
|
|
|
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 |
-2.413 |
2.413 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.846 |
0.000 |
0.000 |
y |
0.000 |
-10.260 |
0.000 |
z |
0.000 |
0.000 |
-10.090 |
|
Traceless |
| x | y | z |
x |
-2.671 |
0.000 |
0.000 |
y |
0.000 |
1.208 |
0.000 |
z |
0.000 |
0.000 |
1.463 |
|
Polar |
3z2-r2 | 2.926 |
x2-y2 | -2.586 |
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 |
-2.576 |
0.000 |
0.000 |
y |
0.000 |
3.919 |
0.000 |
z |
0.000 |
0.000 |
9.811 |
<r2> (average value of r
2) Å
2
<r2> |
12.934 |
(<r2>)1/2 |
3.596 |