Jump to
S2C1
Energy calculated at B3LYP/TZVP
| hartrees |
Energy at 0K | -25.298943 |
Energy at 298.15K | -25.297716 |
HF Energy | -25.298943 |
Nuclear repulsion energy | 2.144423 |
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/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.206 |
H2 |
0.000 |
0.000 |
-1.028 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B3LYP/TZVP
| hartrees |
Energy at 0K | -25.257681 |
Energy at 298.15K | -25.256455 |
HF Energy | -25.257681 |
Nuclear repulsion energy | 2.219247 |
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/TZVP
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 |
-0.994 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.035 |
|
|
|
2 |
H |
0.035 |
|
|
|
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 |
-0.235 |
0.235 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.508 |
0.000 |
0.000 |
y |
0.000 |
-6.149 |
0.000 |
z |
0.000 |
0.000 |
-7.490 |
|
Traceless |
| x | y | z |
x |
-2.689 |
0.000 |
0.000 |
y |
0.000 |
2.350 |
0.000 |
z |
0.000 |
0.000 |
0.339 |
|
Polar |
3z2-r2 | 0.678 |
x2-y2 | -3.359 |
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 |
2.295 |
0.000 |
0.000 |
y |
0.000 |
1.793 |
0.000 |
z |
0.000 |
0.000 |
2.163 |
<r2> (average value of r
2) Å
2
<r2> |
6.004 |
(<r2>)1/2 |
2.450 |