Jump to
S2C1
Energy calculated at B3LYPultrafine/cc-pVDZ
| hartrees |
Energy at 0K | -366.061695 |
Energy at 298.15K | -366.060836 |
HF Energy | -366.061695 |
Nuclear repulsion energy | 22.567486 |
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 B3LYPultrafine/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.319 |
P2 |
0.000 |
0.000 |
0.440 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.072 |
|
|
|
2 |
P |
0.072 |
|
|
|
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 |
-0.129 |
0.129 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.741 |
0.000 |
0.000 |
y |
0.000 |
-20.975 |
0.000 |
z |
0.000 |
0.000 |
-18.929 |
|
Traceless |
| x | y | z |
x |
2.211 |
0.000 |
0.000 |
y |
0.000 |
-2.640 |
0.000 |
z |
0.000 |
0.000 |
0.429 |
|
Polar |
3z2-r2 | 0.858 |
x2-y2 | 3.234 |
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 |
3.185 |
0.000 |
0.000 |
y |
0.000 |
3.802 |
0.000 |
z |
0.000 |
0.000 |
7.926 |
<r2> (average value of r
2) Å
2
<r2> |
23.599 |
(<r2>)1/2 |
4.858 |
Jump to
S1C1
Energy calculated at B3LYPultrafine/cc-pVDZ
| hartrees |
Energy at 0K | -366.034318 |
Energy at 298.15K | -366.033480 |
HF Energy | -366.034318 |
Nuclear repulsion energy | 23.686888 |
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 B3LYPultrafine/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.257 |
P2 |
0.000 |
0.000 |
0.419 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.098 |
|
|
|
2 |
P |
0.098 |
|
|
|
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 |
-0.992 |
0.992 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.642 |
0.000 |
0.000 |
y |
0.000 |
-20.642 |
0.000 |
z |
0.000 |
0.000 |
-12.644 |
|
Traceless |
| x | y | z |
x |
-3.999 |
0.000 |
0.000 |
y |
0.000 |
-3.999 |
0.000 |
z |
0.000 |
0.000 |
7.998 |
|
Polar |
3z2-r2 | 15.995 |
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 |
8.678 |
0.000 |
0.000 |
y |
0.000 |
8.678 |
0.000 |
z |
0.000 |
0.000 |
8.308 |
<r2> (average value of r
2) Å
2
<r2> |
21.755 |
(<r2>)1/2 |
4.664 |