Jump to
S2C1
Energy calculated at HF/6-31G
| hartrees |
Energy at 0K | -78.954788 |
Energy at 298.15K | -78.953595 |
HF Energy | -78.954788 |
Nuclear repulsion energy | 14.114459 |
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 HF/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.765 |
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 HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.377 |
|
|
|
2 |
N |
-0.377 |
|
|
|
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 |
-2.754 |
2.754 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.809 |
0.000 |
0.000 |
y |
0.000 |
-11.767 |
0.000 |
z |
0.000 |
0.000 |
-12.248 |
|
Traceless |
| x | y | z |
x |
2.198 |
0.000 |
0.000 |
y |
0.000 |
-0.738 |
0.000 |
z |
0.000 |
0.000 |
-1.460 |
|
Polar |
3z2-r2 | -2.921 |
x2-y2 | 1.958 |
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 |
1.588 |
0.000 |
0.000 |
y |
0.000 |
1.507 |
0.000 |
z |
0.000 |
0.000 |
3.327 |
<r2> (average value of r
2) Å
2
<r2> |
12.064 |
(<r2>)1/2 |
3.473 |
Jump to
S1C1
Energy calculated at HF/6-31G
| hartrees |
Energy at 0K | -78.852482 |
Energy at 298.15K | -78.851291 |
HF Energy | -78.852482 |
Nuclear repulsion energy | 14.780006 |
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 HF/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.731 |
N2 |
0.000 |
0.000 |
0.522 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.339 |
|
|
|
2 |
N |
-0.339 |
|
|
|
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 |
-4.481 |
4.481 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.689 |
0.000 |
0.000 |
y |
0.000 |
-11.689 |
0.000 |
z |
0.000 |
0.000 |
-7.358 |
|
Traceless |
| x | y | z |
x |
-2.165 |
0.000 |
0.000 |
y |
0.000 |
-2.165 |
0.000 |
z |
0.000 |
0.000 |
4.331 |
|
Polar |
3z2-r2 | 8.661 |
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 |
13.367 |
0.000 |
0.000 |
y |
0.000 |
13.367 |
0.000 |
z |
0.000 |
0.000 |
4.712 |
<r2> (average value of r
2) Å
2
<r2> |
10.979 |
(<r2>)1/2 |
3.313 |