Jump to
S2C1
Energy calculated at TPSSh/6-311G*
| hartrees |
Energy at 0K | -79.438594 |
Energy at 298.15K | -79.437398 |
HF Energy | -79.438594 |
Nuclear repulsion energy | 13.964717 |
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 TPSSh/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.774 |
N2 |
0.000 |
0.000 |
0.553 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.220 |
|
|
|
2 |
N |
-0.220 |
|
|
|
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 |
-2.786 |
2.786 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.605 |
0.000 |
0.000 |
y |
0.000 |
1.910 |
0.000 |
z |
0.000 |
0.000 |
3.810 |
<r2> (average value of r
2) Å
2
<r2> |
12.177 |
(<r2>)1/2 |
3.490 |
Jump to
S1C1
Energy calculated at TPSSh/6-311G*
| hartrees |
Energy at 0K | -79.407495 |
Energy at 298.15K | -79.406303 |
HF Energy | -79.407495 |
Nuclear repulsion energy | 14.584864 |
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 TPSSh/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.741 |
N2 |
0.000 |
0.000 |
0.529 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.262 |
|
|
|
2 |
N |
-0.262 |
|
|
|
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 |
-4.343 |
4.343 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.876 |
0.000 |
0.000 |
y |
0.000 |
4.876 |
0.000 |
z |
0.000 |
0.000 |
4.743 |
<r2> (average value of r
2) Å
2
<r2> |
11.209 |
(<r2>)1/2 |
3.348 |