Jump to
S2C1
Energy calculated at mPW1PW91/6-31G
| hartrees |
Energy at 0K | -25.263904 |
Energy at 298.15K | -25.262677 |
HF Energy | -25.263904 |
Nuclear repulsion energy | 2.105289 |
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 mPW1PW91/6-31G
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 |
-1.047 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.100 |
|
|
|
2 |
H |
-0.100 |
|
|
|
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 |
-1.293 |
1.293 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.214 |
0.000 |
0.000 |
y |
0.000 |
-6.214 |
0.000 |
z |
0.000 |
0.000 |
-10.091 |
|
Traceless |
| x | y | z |
x |
1.939 |
0.000 |
0.000 |
y |
0.000 |
1.939 |
0.000 |
z |
0.000 |
0.000 |
-3.877 |
|
Polar |
3z2-r2 | -7.755 |
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 |
2.364 |
0.000 |
0.000 |
y |
0.000 |
2.364 |
0.000 |
z |
0.000 |
0.000 |
2.837 |
<r2> (average value of r
2) Å
2
<r2> |
6.005 |
(<r2>)1/2 |
2.450 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-31G
| hartrees |
Energy at 0K | -25.234743 |
Energy at 298.15K | -25.233516 |
HF Energy | -25.234743 |
Nuclear repulsion energy | 2.212493 |
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 mPW1PW91/6-31G
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 |
-0.997 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.008 |
|
|
|
2 |
H |
0.008 |
|
|
|
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 |
-0.167 |
0.167 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-8.620 |
0.000 |
0.000 |
y |
0.000 |
-5.755 |
0.000 |
z |
0.000 |
0.000 |
-7.082 |
|
Traceless |
| x | y | z |
x |
-2.201 |
0.000 |
0.000 |
y |
0.000 |
2.096 |
0.000 |
z |
0.000 |
0.000 |
0.105 |
|
Polar |
3z2-r2 | 0.211 |
x2-y2 | -2.865 |
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 |
1.034 |
0.000 |
0.000 |
y |
0.000 |
1.549 |
0.000 |
z |
0.000 |
0.000 |
1.803 |
<r2> (average value of r
2) Å
2
<r2> |
5.659 |
(<r2>)1/2 |
2.379 |