Jump to
S2C1
Energy calculated at PBE1PBE/3-21G*
| hartrees |
Energy at 0K | -68.851062 |
Energy at 298.15K | -68.850082 |
HF Energy | -68.851062 |
Nuclear repulsion energy | 9.017073 |
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 PBE1PBE/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 PBE1PBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.272 |
|
|
|
2 |
N |
-0.272 |
|
|
|
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 |
-1.099 |
1.099 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.737 |
0.000 |
0.000 |
y |
0.000 |
-10.737 |
0.000 |
z |
0.000 |
0.000 |
-15.331 |
|
Traceless |
| x | y | z |
x |
2.297 |
0.000 |
0.000 |
y |
0.000 |
2.297 |
0.000 |
z |
0.000 |
0.000 |
-4.594 |
|
Polar |
3z2-r2 | -9.189 |
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 |
4.060 |
0.000 |
0.000 |
y |
0.000 |
4.060 |
0.000 |
z |
0.000 |
0.000 |
3.979 |
<r2> (average value of r
2) Å
2
<r2> |
14.536 |
(<r2>)1/2 |
3.813 |
Jump to
S1C1
Energy calculated at PBE1PBE/3-21G*
| hartrees |
Energy at 0K | -68.834411 |
Energy at 298.15K | -68.833464 |
HF Energy | -68.834411 |
Nuclear repulsion energy | 9.624803 |
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 PBE1PBE/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.980 |
N2 |
0.000 |
0.000 |
0.560 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.312 |
|
|
|
2 |
N |
-0.312 |
|
|
|
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 |
-2.249 |
2.249 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.292 |
0.000 |
0.000 |
y |
0.000 |
-12.863 |
0.000 |
z |
0.000 |
0.000 |
-10.316 |
|
Traceless |
| x | y | z |
x |
1.297 |
0.000 |
0.000 |
y |
0.000 |
-2.559 |
0.000 |
z |
0.000 |
0.000 |
1.262 |
|
Polar |
3z2-r2 | 2.523 |
x2-y2 | 2.571 |
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 |
4.005 |
0.000 |
0.000 |
y |
0.000 |
-1.993 |
0.000 |
z |
0.000 |
0.000 |
9.982 |
<r2> (average value of r
2) Å
2
<r2> |
13.001 |
(<r2>)1/2 |
3.606 |