Jump to
S2C1
Energy calculated at LSDA/cc-pVTZ
| hartrees |
Energy at 0K | -153.734593 |
Energy at 298.15K | -153.734595 |
HF Energy | -153.734593 |
Nuclear repulsion energy | 25.605329 |
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 LSDA/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-0.732 |
F2 |
0.000 |
0.000 |
0.570 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.007 |
|
|
|
2 |
F |
-0.007 |
|
|
|
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 |
0.405 |
0.405 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.167 |
0.000 |
0.000 |
y |
0.000 |
-10.167 |
0.000 |
z |
0.000 |
0.000 |
-10.671 |
|
Traceless |
| x | y | z |
x |
0.252 |
0.000 |
0.000 |
y |
0.000 |
0.252 |
0.000 |
z |
0.000 |
0.000 |
-0.504 |
|
Polar |
3z2-r2 | -1.008 |
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 |
0.924 |
0.000 |
0.000 |
y |
0.000 |
0.924 |
0.000 |
z |
0.000 |
0.000 |
1.786 |
<r2> (average value of r
2) Å
2
<r2> |
13.130 |
(<r2>)1/2 |
3.624 |
Jump to
S1C1
Energy calculated at LSDA/cc-pVTZ
| hartrees |
Energy at 0K | -153.666383 |
Energy at 298.15K | -153.666388 |
Nuclear repulsion energy | 25.839299 |
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 LSDA/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-0.726 |
F2 |
0.000 |
0.000 |
0.564 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.054 |
|
|
|
2 |
F |
0.054 |
|
|
|
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 |
0.749 |
0.749 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.119 |
0.000 |
0.000 |
y |
0.000 |
-11.574 |
0.000 |
z |
0.000 |
0.000 |
-10.747 |
|
Traceless |
| x | y | z |
x |
2.042 |
0.000 |
0.000 |
y |
0.000 |
-1.641 |
0.000 |
z |
0.000 |
0.000 |
-0.400 |
|
Polar |
3z2-r2 | -0.801 |
x2-y2 | 2.455 |
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 |
0.934 |
0.000 |
0.000 |
y |
0.000 |
0.824 |
0.000 |
z |
0.000 |
0.000 |
1.763 |
<r2> (average value of r
2) Å
2
<r2> |
13.100 |
(<r2>)1/2 |
3.619 |