Jump to
S2C1
Energy calculated at B1B95/cc-pVDZ
| hartrees |
Energy at 0K | -69.297377 |
Energy at 298.15K | -69.296397 |
HF Energy | -69.297377 |
Nuclear repulsion energy | 9.233686 |
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 B1B95/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.021 |
N2 |
0.000 |
0.000 |
0.584 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.071 |
|
|
|
2 |
N |
-0.071 |
|
|
|
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 |
-1.150 |
1.150 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.809 |
0.000 |
0.000 |
y |
0.000 |
-10.809 |
0.000 |
z |
0.000 |
0.000 |
-14.836 |
|
Traceless |
| x | y | z |
x |
2.014 |
0.000 |
0.000 |
y |
0.000 |
2.014 |
0.000 |
z |
0.000 |
0.000 |
-4.028 |
|
Polar |
3z2-r2 | -8.055 |
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 |
4.445 |
0.000 |
0.000 |
y |
0.000 |
4.445 |
0.000 |
z |
0.000 |
0.000 |
4.168 |
<r2> (average value of r
2) Å
2
<r2> |
14.144 |
(<r2>)1/2 |
3.761 |
Jump to
S1C1
Energy calculated at B1B95/cc-pVDZ
| hartrees |
Energy at 0K | -69.283456 |
Energy at 298.15K | -69.282508 |
HF Energy | -69.283456 |
Nuclear repulsion energy | 9.852245 |
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 B1B95/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.957 |
N2 |
0.000 |
0.000 |
0.547 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.068 |
|
|
|
2 |
N |
-0.068 |
|
|
|
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 |
-3.053 |
3.053 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.242 |
0.000 |
0.000 |
y |
0.000 |
-12.799 |
0.000 |
z |
0.000 |
0.000 |
-8.780 |
|
Traceless |
| x | y | z |
x |
0.547 |
0.000 |
0.000 |
y |
0.000 |
-3.287 |
0.000 |
z |
0.000 |
0.000 |
2.740 |
|
Polar |
3z2-r2 | 5.480 |
x2-y2 | 2.557 |
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 |
3.672 |
0.000 |
0.000 |
y |
0.000 |
-1.258 |
0.000 |
z |
0.000 |
0.000 |
10.741 |
<r2> (average value of r
2) Å
2
<r2> |
12.382 |
(<r2>)1/2 |
3.519 |