Jump to
S2C1
Energy calculated at B3LYP/6-31G**
| hartrees |
Energy at 0K | -25.288626 |
Energy at 298.15K | -25.287399 |
HF Energy | -25.288626 |
Nuclear repulsion energy | 2.125670 |
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 B3LYP/6-31G**
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 |
-1.037 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.075 |
|
|
|
2 |
H |
-0.075 |
|
|
|
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 |
-1.290 |
1.290 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.195 |
0.000 |
0.000 |
y |
0.000 |
-6.195 |
0.000 |
z |
0.000 |
0.000 |
-9.780 |
|
Traceless |
| x | y | z |
x |
1.792 |
0.000 |
0.000 |
y |
0.000 |
1.792 |
0.000 |
z |
0.000 |
0.000 |
-3.584 |
|
Polar |
3z2-r2 | -7.169 |
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 |
2.314 |
0.000 |
0.000 |
y |
0.000 |
2.314 |
0.000 |
z |
0.000 |
0.000 |
2.646 |
<r2> (average value of r
2) Å
2
<r2> |
5.907 |
(<r2>)1/2 |
2.430 |
Jump to
S1C1
Energy calculated at B3LYP/6-31G**
| hartrees |
Energy at 0K | -25.248032 |
Energy at 298.15K | -25.246806 |
HF Energy | -25.248032 |
Nuclear repulsion energy | 2.215618 |
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 B3LYP/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.199 |
H2 |
0.000 |
0.000 |
-0.995 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.014 |
|
|
|
2 |
H |
0.014 |
|
|
|
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 |
-0.172 |
0.172 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-8.568 |
0.000 |
0.000 |
y |
0.000 |
-5.730 |
0.000 |
z |
0.000 |
0.000 |
-6.993 |
|
Traceless |
| x | y | z |
x |
-2.207 |
0.000 |
0.000 |
y |
0.000 |
2.051 |
0.000 |
z |
0.000 |
0.000 |
0.156 |
|
Polar |
3z2-r2 | 0.312 |
x2-y2 | -2.838 |
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 |
1.153 |
0.000 |
0.000 |
y |
0.000 |
1.615 |
0.000 |
z |
0.000 |
0.000 |
1.890 |
<r2> (average value of r
2) Å
2
<r2> |
5.621 |
(<r2>)1/2 |
2.371 |