Jump to
S2C1
Energy calculated at PBEPBE/Def2TZVPP
| hartrees |
Energy at 0K | -154.355660 |
Energy at 298.15K | -154.355654 |
HF Energy | -154.355660 |
Nuclear repulsion energy | 25.123733 |
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 PBEPBE/Def2TZVPP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-0.741 |
F2 |
0.000 |
0.000 |
0.577 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.014 |
|
|
|
2 |
F |
-0.014 |
|
|
|
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 |
0.275 |
0.275 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.220 |
0.000 |
0.000 |
y |
0.000 |
-10.220 |
0.000 |
z |
0.000 |
0.000 |
-10.704 |
|
Traceless |
| x | y | z |
x |
0.242 |
0.000 |
0.000 |
y |
0.000 |
0.242 |
0.000 |
z |
0.000 |
0.000 |
-0.484 |
|
Polar |
3z2-r2 | -0.968 |
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 |
1.046 |
0.000 |
0.000 |
y |
0.000 |
1.046 |
0.000 |
z |
0.000 |
0.000 |
1.940 |
<r2> (average value of r
2) Å
2
<r2> |
13.417 |
(<r2>)1/2 |
3.663 |
Jump to
S1C1
Energy calculated at PBEPBE/Def2TZVPP
| hartrees |
Energy at 0K | -154.282722 |
Energy at 298.15K | -154.282719 |
HF Energy | -154.282722 |
Nuclear repulsion energy | 25.350316 |
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 PBEPBE/Def2TZVPP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-0.733 |
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 PBEPBE/Def2TZVPP
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 |
0.661 |
0.661 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.173 |
0.000 |
0.000 |
y |
0.000 |
-11.712 |
0.000 |
z |
0.000 |
0.000 |
-10.787 |
|
Traceless |
| x | y | z |
x |
2.077 |
0.000 |
0.000 |
y |
0.000 |
-1.732 |
0.000 |
z |
0.000 |
0.000 |
-0.345 |
|
Polar |
3z2-r2 | -0.690 |
x2-y2 | 2.539 |
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 |
1.046 |
0.000 |
0.000 |
y |
0.000 |
1.046 |
0.000 |
z |
0.000 |
0.000 |
1.940 |
<r2> (average value of r
2) Å
2
<r2> |
13.404 |
(<r2>)1/2 |
3.661 |