Jump to
S2C1
Energy calculated at ROHF/3-21G
| hartrees |
Energy at 0K | -68.612731 |
Energy at 298.15K | -68.611755 |
HF Energy | -68.612731 |
Nuclear repulsion energy | 9.029558 |
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 ROHF/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.044 |
N2 |
0.000 |
0.000 |
0.597 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.376 |
|
|
|
2 |
N |
-0.376 |
|
|
|
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 |
-1.695 |
1.695 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.435 |
0.000 |
0.000 |
y |
0.000 |
-10.435 |
0.000 |
z |
0.000 |
0.000 |
-15.752 |
|
Traceless |
| x | y | z |
x |
2.658 |
0.000 |
0.000 |
y |
0.000 |
2.658 |
0.000 |
z |
0.000 |
0.000 |
-5.317 |
|
Polar |
3z2-r2 | -10.633 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
14.479 |
(<r2>)1/2 |
3.805 |
Jump to
S1C1
Energy calculated at ROHF/3-21G
| hartrees |
Energy at 0K | -68.513799 |
Energy at 298.15K | -68.512870 |
HF Energy | -68.513799 |
Nuclear repulsion energy | 10.074900 |
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 ROHF/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.936 |
N2 |
0.000 |
0.000 |
0.535 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.439 |
|
|
|
2 |
N |
-0.439 |
|
|
|
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 |
-5.841 |
5.841 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.794 |
0.000 |
0.000 |
y |
0.000 |
-12.779 |
0.000 |
z |
0.000 |
0.000 |
-6.234 |
|
Traceless |
| x | y | z |
x |
-0.288 |
0.000 |
0.000 |
y |
0.000 |
-4.765 |
0.000 |
z |
0.000 |
0.000 |
5.053 |
|
Polar |
3z2-r2 | 10.106 |
x2-y2 | 2.985 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
11.505 |
(<r2>)1/2 |
3.392 |