Jump to
S2C1
Energy calculated at HF/cc-pVQZ
| hartrees |
Energy at 0K | -513.915825 |
Energy at 298.15K | -513.915823 |
HF Energy | -513.915825 |
Nuclear repulsion energy | 38.413261 |
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 HF/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.161 |
Cl2 |
0.000 |
0.000 |
0.478 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.088 |
|
|
|
2 |
Cl |
0.088 |
|
|
|
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 |
0.605 |
0.605 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.877 |
0.000 |
0.000 |
y |
0.000 |
-17.877 |
0.000 |
z |
0.000 |
0.000 |
-18.227 |
|
Traceless |
| x | y | z |
x |
0.175 |
0.000 |
0.000 |
y |
0.000 |
0.175 |
0.000 |
z |
0.000 |
0.000 |
-0.351 |
|
Polar |
3z2-r2 | -0.701 |
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 |
2.204 |
0.000 |
0.000 |
y |
0.000 |
2.204 |
0.000 |
z |
0.000 |
0.000 |
3.990 |
<r2> (average value of r
2) Å
2
<r2> |
24.563 |
(<r2>)1/2 |
4.956 |
Jump to
S1C1
Energy calculated at HF/cc-pVQZ
| hartrees |
Energy at 0K | -513.821645 |
Energy at 298.15K | -513.821674 |
Nuclear repulsion energy | 39.922248 |
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 HF/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.117 |
Cl2 |
0.000 |
0.000 |
0.460 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.209 |
|
|
|
2 |
Cl |
0.209 |
|
|
|
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 |
1.252 |
1.252 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.517 |
0.000 |
0.000 |
y |
0.000 |
-19.289 |
0.000 |
z |
0.000 |
0.000 |
-18.681 |
|
Traceless |
| x | y | z |
x |
2.468 |
0.000 |
0.000 |
y |
0.000 |
-1.690 |
0.000 |
z |
0.000 |
0.000 |
-0.778 |
|
Polar |
3z2-r2 | -1.555 |
x2-y2 | 2.772 |
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 |
2.119 |
0.000 |
0.000 |
y |
0.000 |
2.106 |
0.000 |
z |
0.000 |
0.000 |
4.032 |
<r2> (average value of r
2) Å
2
<r2> |
23.681 |
(<r2>)1/2 |
4.866 |