Jump to
S2C1
Energy calculated at ROHF/aug-cc-pVTZ
| hartrees |
Energy at 0K | -488.003843 |
Energy at 298.15K | -487.884229 |
HF Energy | -488.003843 |
Nuclear repulsion energy | 101.965315 |
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-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.576 |
F2 |
0.000 |
1.208 |
-0.448 |
F3 |
0.000 |
-1.208 |
-0.448 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
F3 |
Si1 | | 1.5833 | 1.5833 |
F2 | 1.5833 | | 2.4161 | F3 | 1.5833 | 2.4161 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
F3 |
99.458 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.020 |
|
|
|
2 |
F |
-0.510 |
|
|
|
3 |
F |
-0.510 |
|
|
|
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 |
1.119 |
1.119 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.419 |
0.000 |
0.000 |
y |
0.000 |
-25.097 |
0.000 |
z |
0.000 |
0.000 |
-24.310 |
|
Traceless |
| x | y | z |
x |
5.284 |
0.000 |
0.000 |
y |
0.000 |
-3.232 |
0.000 |
z |
0.000 |
0.000 |
-2.052 |
|
Polar |
3z2-r2 | -4.104 |
x2-y2 | 5.678 |
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> |
48.847 |
(<r2>)1/2 |
6.989 |
Jump to
S1C1
Energy calculated at ROHF/aug-cc-pVTZ
| hartrees |
Energy at 0K | -487.923021 |
Energy at 298.15K | -487.803336 |
HF Energy | -487.923021 |
Nuclear repulsion energy | 101.028589 |
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-pVTZ
Point Group is C2v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.002 |
|
|
|
2 |
F |
-0.501 |
|
|
|
3 |
F |
-0.501 |
|
|
|
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 |
1.469 |
1.469 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.061 |
0.000 |
0.000 |
y |
0.000 |
-25.136 |
0.000 |
z |
0.000 |
0.000 |
-21.351 |
|
Traceless |
| x | y | z |
x |
0.183 |
0.000 |
0.000 |
y |
0.000 |
-2.930 |
0.000 |
z |
0.000 |
0.000 |
2.748 |
|
Polar |
3z2-r2 | 5.495 |
x2-y2 | 2.075 |
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> |
51.209 |
(<r2>)1/2 |
7.156 |