Jump to
S2C1
Energy calculated at HF/6-31G**
| hartrees |
Energy at 0K | -513.849114 |
Energy at 298.15K | -513.849111 |
HF Energy | -513.849114 |
Nuclear repulsion energy | 37.934993 |
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/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.176 |
Cl2 |
0.000 |
0.000 |
0.484 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.137 |
|
|
|
2 |
Cl |
0.137 |
|
|
|
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 |
0.522 |
0.522 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.923 |
0.000 |
0.000 |
y |
0.000 |
-17.923 |
0.000 |
z |
0.000 |
0.000 |
-18.336 |
|
Traceless |
| x | y | z |
x |
0.206 |
0.000 |
0.000 |
y |
0.000 |
0.206 |
0.000 |
z |
0.000 |
0.000 |
-0.413 |
|
Polar |
3z2-r2 | -0.825 |
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 |
1.418 |
0.000 |
0.000 |
y |
0.000 |
1.418 |
0.000 |
z |
0.000 |
0.000 |
3.471 |
<r2> (average value of r
2) Å
2
<r2> |
24.944 |
(<r2>)1/2 |
4.994 |
Jump to
S1C1
Energy calculated at HF/6-31G**
| hartrees |
Energy at 0K | -513.750790 |
Energy at 298.15K | -513.750816 |
Nuclear repulsion energy | 39.252065 |
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/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.136 |
Cl2 |
0.000 |
0.000 |
0.468 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.240 |
|
|
|
2 |
Cl |
0.240 |
|
|
|
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 |
1.203 |
1.203 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.510 |
0.000 |
0.000 |
y |
0.000 |
-19.284 |
0.000 |
z |
0.000 |
0.000 |
-18.711 |
|
Traceless |
| x | y | z |
x |
2.487 |
0.000 |
0.000 |
y |
0.000 |
-1.673 |
0.000 |
z |
0.000 |
0.000 |
-0.814 |
|
Polar |
3z2-r2 | -1.628 |
x2-y2 | 2.774 |
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 |
1.401 |
0.000 |
0.000 |
y |
0.000 |
1.212 |
0.000 |
z |
0.000 |
0.000 |
3.505 |
<r2> (average value of r
2) Å
2
<r2> |
24.109 |
(<r2>)1/2 |
4.910 |