Jump to
S2C1
Energy calculated at PBEPBE/cc-pVTZ
| hartrees |
Energy at 0K | -69.242224 |
Energy at 298.15K | -69.241244 |
HF Energy | -69.242224 |
Nuclear repulsion energy | 9.188576 |
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 PBEPBE/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.026 |
N2 |
0.000 |
0.000 |
0.586 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.074 |
|
|
|
2 |
N |
-0.074 |
|
|
|
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 |
-1.146 |
1.146 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.091 |
0.000 |
0.000 |
y |
0.000 |
-11.091 |
0.000 |
z |
0.000 |
0.000 |
-15.174 |
|
Traceless |
| x | y | z |
x |
2.041 |
0.000 |
0.000 |
y |
0.000 |
2.041 |
0.000 |
z |
0.000 |
0.000 |
-4.082 |
|
Polar |
3z2-r2 | -8.165 |
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 |
5.025 |
0.000 |
0.000 |
y |
0.000 |
5.025 |
0.000 |
z |
0.000 |
0.000 |
4.912 |
<r2> (average value of r
2) Å
2
<r2> |
14.396 |
(<r2>)1/2 |
3.794 |
Jump to
S1C1
Energy calculated at PBEPBE/cc-pVTZ
| hartrees |
Energy at 0K | -69.239479 |
Energy at 298.15K | -69.238537 |
HF Energy | -69.239479 |
Nuclear repulsion energy | 9.889258 |
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 PBEPBE/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.953 |
N2 |
0.000 |
0.000 |
0.545 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.126 |
|
|
|
2 |
N |
-0.126 |
|
|
|
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 |
-3.697 |
3.697 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.335 |
0.000 |
0.000 |
y |
0.000 |
-12.997 |
0.000 |
z |
0.000 |
0.000 |
-8.222 |
|
Traceless |
| x | y | z |
x |
0.275 |
0.000 |
0.000 |
y |
0.000 |
-3.719 |
0.000 |
z |
0.000 |
0.000 |
3.444 |
|
Polar |
3z2-r2 | 6.889 |
x2-y2 | 2.663 |
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 |
3.918 |
0.000 |
0.000 |
y |
0.000 |
0.260 |
0.000 |
z |
0.000 |
0.000 |
10.039 |
<r2> (average value of r
2) Å
2
<r2> |
12.283 |
(<r2>)1/2 |
3.505 |