Jump to
S2C1
Energy calculated at wB97X-D/STO-3G
| hartrees |
Energy at 0K | -24.913620 |
Energy at 298.15K | -24.912393 |
HF Energy | -24.913620 |
Nuclear repulsion energy | 2.128638 |
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 wB97X-D/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.207 |
H2 |
0.000 |
0.000 |
-1.036 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.112 |
|
|
|
2 |
H |
-0.112 |
|
|
|
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 |
-0.875 |
0.875 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-5.000 |
0.000 |
0.000 |
y |
0.000 |
-5.000 |
0.000 |
z |
0.000 |
0.000 |
-8.146 |
|
Traceless |
| x | y | z |
x |
1.573 |
0.000 |
0.000 |
y |
0.000 |
1.573 |
0.000 |
z |
0.000 |
0.000 |
-3.146 |
|
Polar |
3z2-r2 | -6.293 |
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 |
1.332 |
0.000 |
0.000 |
y |
0.000 |
1.332 |
0.000 |
z |
0.000 |
0.000 |
0.931 |
<r2> (average value of r
2) Å
2
<r2> |
5.066 |
(<r2>)1/2 |
2.251 |
Jump to
S1C1
Energy calculated at wB97X-D/STO-3G
| hartrees |
Energy at 0K | -24.879782 |
Energy at 298.15K | -24.878555 |
HF Energy | -24.879782 |
Nuclear repulsion energy | 2.252378 |
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 wB97X-D/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.196 |
H2 |
0.000 |
0.000 |
-0.979 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.054 |
|
|
|
2 |
H |
-0.054 |
|
|
|
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 |
0.413 |
0.413 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.400 |
0.000 |
0.000 |
y |
0.000 |
-4.602 |
0.000 |
z |
0.000 |
0.000 |
-5.919 |
|
Traceless |
| x | y | z |
x |
-1.140 |
0.000 |
0.000 |
y |
0.000 |
1.558 |
0.000 |
z |
0.000 |
0.000 |
-0.418 |
|
Polar |
3z2-r2 | -0.835 |
x2-y2 | -1.798 |
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 |
0.309 |
0.000 |
0.000 |
y |
0.000 |
0.935 |
0.000 |
z |
0.000 |
0.000 |
0.760 |
<r2> (average value of r
2) Å
2
<r2> |
4.673 |
(<r2>)1/2 |
2.162 |