Jump to
S2C1
Energy calculated at B2PLYP/3-21G*
| hartrees |
Energy at 0K | -325.531832 |
Energy at 298.15K | -325.530108 |
HF Energy | -325.488288 |
Nuclear repulsion energy | 25.982975 |
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 B2PLYP/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.513 |
C2 |
0.000 |
0.000 |
-1.198 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.273 |
|
|
|
2 |
C |
-0.273 |
|
|
|
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 |
1.121 |
1.121 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.126 |
0.000 |
0.000 |
y |
0.000 |
-20.340 |
0.000 |
z |
0.000 |
0.000 |
-20.041 |
|
Traceless |
| x | y | z |
x |
3.064 |
0.000 |
0.000 |
y |
0.000 |
-1.756 |
0.000 |
z |
0.000 |
0.000 |
-1.308 |
|
Polar |
3z2-r2 | -2.616 |
x2-y2 | 3.214 |
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 |
3.246 |
0.000 |
0.000 |
y |
0.000 |
4.896 |
0.000 |
z |
0.000 |
0.000 |
7.033 |
<r2> (average value of r
2) Å
2
<r2> |
24.265 |
(<r2>)1/2 |
4.926 |
Jump to
S1C1
Energy calculated at B2PLYP/3-21G*
| hartrees |
Energy at 0K | -325.502596 |
Energy at 298.15K | -325.500873 |
HF Energy | -325.424392 |
Nuclear repulsion energy | 26.734286 |
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 B2PLYP/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.499 |
C2 |
0.000 |
0.000 |
-1.164 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.203 |
|
|
|
2 |
C |
-0.203 |
|
|
|
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 |
1.777 |
1.777 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.012 |
0.000 |
0.000 |
y |
0.000 |
-20.012 |
0.000 |
z |
0.000 |
0.000 |
-15.650 |
|
Traceless |
| x | y | z |
x |
-2.181 |
0.000 |
0.000 |
y |
0.000 |
-2.181 |
0.000 |
z |
0.000 |
0.000 |
4.363 |
|
Polar |
3z2-r2 | 8.725 |
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 |
-133.501 |
0.000 |
0.000 |
y |
0.000 |
-133.501 |
0.000 |
z |
0.000 |
0.000 |
7.237 |
<r2> (average value of r
2) Å
2
<r2> |
23.202 |
(<r2>)1/2 |
4.817 |