Jump to
S2C1
Energy calculated at HSEh1PBE/3-21G
| hartrees |
Energy at 0K | -25.097074 |
Energy at 298.15K | -25.095847 |
HF Energy | -25.097074 |
Nuclear repulsion energy | 2.107940 |
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 HSEh1PBE/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.209 |
H2 |
0.000 |
0.000 |
-1.046 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at HSEh1PBE/3-21G
| hartrees |
Energy at 0K | -25.065837 |
Energy at 298.15K | -25.064611 |
HF Energy | -25.065837 |
Nuclear repulsion energy | 2.204870 |
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 HSEh1PBE/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.200 |
H2 |
0.000 |
0.000 |
-1.000 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.057 |
|
|
|
2 |
H |
0.057 |
|
|
|
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 |
-0.212 |
0.212 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.118 |
0.000 |
0.000 |
y |
0.000 |
-6.089 |
0.000 |
z |
0.000 |
0.000 |
-7.392 |
|
Traceless |
| x | y | z |
x |
-2.377 |
0.000 |
0.000 |
y |
0.000 |
2.166 |
0.000 |
z |
0.000 |
0.000 |
0.211 |
|
Polar |
3z2-r2 | 0.422 |
x2-y2 | -3.029 |
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 |
1.047 |
0.000 |
0.000 |
y |
0.000 |
1.707 |
0.000 |
z |
0.000 |
0.000 |
1.773 |
<r2> (average value of r
2) Å
2
<r2> |
5.905 |
(<r2>)1/2 |
2.430 |