Jump to
S2C1
Energy calculated at LSDA/TZVP
| hartrees |
Energy at 0K | -68.867496 |
Energy at 298.15K | -68.866516 |
HF Energy | -68.867496 |
Nuclear repulsion energy | 9.180757 |
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 LSDA/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.027 |
N2 |
0.000 |
0.000 |
0.587 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.275 |
|
|
|
2 |
N |
-0.275 |
|
|
|
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 |
-1.058 |
1.058 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.387 |
0.000 |
0.000 |
y |
0.000 |
-11.387 |
0.000 |
z |
0.000 |
0.000 |
-16.522 |
|
Traceless |
| x | y | z |
x |
2.568 |
0.000 |
0.000 |
y |
0.000 |
2.568 |
0.000 |
z |
0.000 |
0.000 |
-5.135 |
|
Polar |
3z2-r2 | -10.270 |
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 |
4.832 |
0.000 |
0.000 |
y |
0.000 |
4.832 |
0.000 |
z |
0.000 |
0.000 |
5.257 |
<r2> (average value of r
2) Å
2
<r2> |
14.811 |
(<r2>)1/2 |
3.849 |
Jump to
S1C1
Energy calculated at LSDA/TZVP
| hartrees |
Energy at 0K | -68.873303 |
Energy at 298.15K | -68.872363 |
HF Energy | -68.873303 |
Nuclear repulsion energy | 9.909198 |
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 LSDA/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.952 |
N2 |
0.000 |
0.000 |
0.544 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.342 |
|
|
|
2 |
N |
-0.342 |
|
|
|
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 |
-4.399 |
4.399 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.357 |
0.000 |
0.000 |
y |
0.000 |
-12.990 |
0.000 |
z |
0.000 |
0.000 |
-7.817 |
|
Traceless |
| x | y | z |
x |
0.047 |
0.000 |
0.000 |
y |
0.000 |
-3.903 |
0.000 |
z |
0.000 |
0.000 |
3.856 |
|
Polar |
3z2-r2 | 7.712 |
x2-y2 | 2.633 |
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 |
3.358 |
0.000 |
0.000 |
y |
0.000 |
27.181 |
0.000 |
z |
0.000 |
0.000 |
9.781 |
<r2> (average value of r
2) Å
2
<r2> |
12.179 |
(<r2>)1/2 |
3.490 |