Jump to
S2C1
Energy calculated at ROHF/aug-cc-pVDZ
| hartrees |
Energy at 0K | -487.926279 |
Energy at 298.15K | -487.806618 |
HF Energy | -487.926279 |
Nuclear repulsion energy | 99.740731 |
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 ROHF/aug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.597 |
F2 |
0.000 |
1.226 |
-0.464 |
F3 |
0.000 |
-1.226 |
-0.464 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
F3 |
Si1 | | 1.6211 | 1.6211 |
F2 | 1.6211 | | 2.4518 | F3 | 1.6211 | 2.4518 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
F3 |
98.263 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.343 |
|
|
|
2 |
F |
-0.672 |
|
|
|
3 |
F |
-0.672 |
|
|
|
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 |
1.536 |
1.536 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.491 |
0.000 |
0.000 |
y |
0.000 |
-25.548 |
0.000 |
z |
0.000 |
0.000 |
-24.202 |
|
Traceless |
| x | y | z |
x |
5.383 |
0.000 |
0.000 |
y |
0.000 |
-3.701 |
0.000 |
z |
0.000 |
0.000 |
-1.683 |
|
Polar |
3z2-r2 | -3.365 |
x2-y2 | 6.056 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
50.328 |
(<r2>)1/2 |
7.094 |
Jump to
S1C1
Energy calculated at ROHF/aug-cc-pVDZ
| hartrees |
Energy at 0K | -487.843002 |
Energy at 298.15K | -487.723279 |
HF Energy | -487.843002 |
Nuclear repulsion energy | 98.633862 |
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 ROHF/aug-cc-pVDZ
Point Group is C2v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.374 |
|
|
|
2 |
F |
-0.687 |
|
|
|
3 |
F |
-0.687 |
|
|
|
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 |
1.804 |
1.804 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.030 |
0.000 |
0.000 |
y |
0.000 |
-25.764 |
0.000 |
z |
0.000 |
0.000 |
-21.235 |
|
Traceless |
| x | y | z |
x |
0.469 |
0.000 |
0.000 |
y |
0.000 |
-3.631 |
0.000 |
z |
0.000 |
0.000 |
3.162 |
|
Polar |
3z2-r2 | 6.325 |
x2-y2 | 2.733 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
53.112 |
(<r2>)1/2 |
7.288 |