Jump to
S2C1
Energy calculated at B3LYP/aug-cc-pVTZ
| hartrees |
Energy at 0K | -366.078795 |
Energy at 298.15K | -366.077937 |
HF Energy | -366.078795 |
Nuclear repulsion energy | 22.753502 |
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/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.308 |
P2 |
0.000 |
0.000 |
0.436 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.099 |
|
|
|
2 |
P |
0.099 |
|
|
|
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 |
-0.188 |
0.188 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.179 |
0.000 |
0.000 |
y |
0.000 |
-21.393 |
0.000 |
z |
0.000 |
0.000 |
-19.066 |
|
Traceless |
| x | y | z |
x |
2.051 |
0.000 |
0.000 |
y |
0.000 |
-2.771 |
0.000 |
z |
0.000 |
0.000 |
0.720 |
|
Polar |
3z2-r2 | 1.440 |
x2-y2 | 3.215 |
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 |
5.044 |
0.000 |
0.000 |
y |
0.000 |
6.298 |
0.000 |
z |
0.000 |
0.000 |
8.718 |
<r2> (average value of r
2) Å
2
<r2> |
23.617 |
(<r2>)1/2 |
4.860 |
Jump to
S1C1
Energy calculated at B3LYP/aug-cc-pVTZ
| hartrees |
Energy at 0K | -366.052547 |
Energy at 298.15K | -366.051710 |
HF Energy | -366.052547 |
Nuclear repulsion energy | 23.910454 |
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/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.245 |
P2 |
0.000 |
0.000 |
0.415 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.152 |
|
|
|
2 |
P |
0.152 |
|
|
|
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 |
-1.134 |
1.134 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.065 |
0.000 |
0.000 |
y |
0.000 |
-21.065 |
0.000 |
z |
0.000 |
0.000 |
-12.860 |
|
Traceless |
| x | y | z |
x |
-4.102 |
0.000 |
0.000 |
y |
0.000 |
-4.102 |
0.000 |
z |
0.000 |
0.000 |
8.205 |
|
Polar |
3z2-r2 | 16.410 |
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 |
10.665 |
0.000 |
0.000 |
y |
0.000 |
10.665 |
0.000 |
z |
0.000 |
0.000 |
9.021 |
<r2> (average value of r
2) Å
2
<r2> |
21.781 |
(<r2>)1/2 |
4.667 |