Jump to
S2C1
Energy calculated at mPW1PW91/6-311G*
| hartrees |
Energy at 0K | -25.276553 |
Energy at 298.15K | -25.275326 |
HF Energy | -25.276553 |
Nuclear repulsion energy | 2.126859 |
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 mPW1PW91/6-311G*
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 mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.056 |
|
|
|
2 |
H |
0.056 |
|
|
|
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 |
-1.488 |
1.488 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.567 |
0.000 |
0.000 |
y |
0.000 |
-6.567 |
0.000 |
z |
0.000 |
0.000 |
-10.376 |
|
Traceless |
| x | y | z |
x |
1.905 |
0.000 |
0.000 |
y |
0.000 |
1.905 |
0.000 |
z |
0.000 |
0.000 |
-3.809 |
|
Polar |
3z2-r2 | -7.618 |
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 |
2.630 |
0.000 |
0.000 |
y |
0.000 |
2.630 |
0.000 |
z |
0.000 |
0.000 |
3.325 |
<r2> (average value of r
2) Å
2
<r2> |
6.184 |
(<r2>)1/2 |
2.487 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-311G*
| hartrees |
Energy at 0K | -25.244138 |
Energy at 298.15K | -25.242911 |
HF Energy | -25.244138 |
Nuclear repulsion energy | 2.216222 |
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 mPW1PW91/6-311G*
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 mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.134 |
|
|
|
2 |
H |
0.134 |
|
|
|
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 |
-0.207 |
0.207 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.247 |
0.000 |
0.000 |
y |
0.000 |
-6.052 |
0.000 |
z |
0.000 |
0.000 |
-7.355 |
|
Traceless |
| x | y | z |
x |
-2.543 |
0.000 |
0.000 |
y |
0.000 |
2.249 |
0.000 |
z |
0.000 |
0.000 |
0.294 |
|
Polar |
3z2-r2 | 0.588 |
x2-y2 | -3.195 |
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 |
1.581 |
0.000 |
0.000 |
y |
0.000 |
1.813 |
0.000 |
z |
0.000 |
0.000 |
2.155 |
<r2> (average value of r
2) Å
2
<r2> |
5.904 |
(<r2>)1/2 |
2.430 |