Jump to
S2C1
Energy calculated at HSEh1PBE/6-311G**
| hartrees |
Energy at 0K | -69.254675 |
Energy at 298.15K | -69.253701 |
HF Energy | -69.254675 |
Nuclear repulsion energy | 9.279944 |
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 HSEh1PBE/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.016 |
N2 |
0.000 |
0.000 |
0.581 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.169 |
|
|
|
2 |
N |
-0.169 |
|
|
|
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 |
-1.290 |
1.290 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.811 |
0.000 |
0.000 |
y |
0.000 |
-10.811 |
0.000 |
z |
0.000 |
0.000 |
-15.102 |
|
Traceless |
| x | y | z |
x |
2.146 |
0.000 |
0.000 |
y |
0.000 |
2.146 |
0.000 |
z |
0.000 |
0.000 |
-4.291 |
|
Polar |
3z2-r2 | -8.582 |
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 |
4.634 |
0.000 |
0.000 |
y |
0.000 |
4.634 |
0.000 |
z |
0.000 |
0.000 |
4.174 |
<r2> (average value of r
2) Å
2
<r2> |
14.135 |
(<r2>)1/2 |
3.760 |
Jump to
S1C1
Energy calculated at HSEh1PBE/6-311G**
| hartrees |
Energy at 0K | -69.238276 |
Energy at 298.15K | -69.237330 |
HF Energy | -69.238276 |
Nuclear repulsion energy | 9.899207 |
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 HSEh1PBE/6-311G**
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 HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.235 |
|
|
|
2 |
N |
-0.235 |
|
|
|
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 |
-3.161 |
3.161 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.824 |
0.000 |
0.000 |
y |
0.000 |
-10.205 |
0.000 |
z |
0.000 |
0.000 |
-8.980 |
|
Traceless |
| x | y | z |
x |
-3.232 |
0.000 |
0.000 |
y |
0.000 |
0.697 |
0.000 |
z |
0.000 |
0.000 |
2.535 |
|
Polar |
3z2-r2 | 5.069 |
x2-y2 | -2.619 |
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 |
-0.022 |
0.000 |
0.000 |
y |
0.000 |
3.895 |
0.000 |
z |
0.000 |
0.000 |
12.713 |
<r2> (average value of r
2) Å
2
<r2> |
12.367 |
(<r2>)1/2 |
3.517 |