Jump to
S2C1
Energy calculated at B3PW91/6-311G**
| hartrees |
Energy at 0K | -514.785235 |
Energy at 298.15K | -514.785232 |
HF Energy | -514.785235 |
Nuclear repulsion energy | 38.279992 |
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 B3PW91/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.165 |
Cl2 |
0.000 |
0.000 |
0.480 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.166 |
|
|
|
2 |
Cl |
0.166 |
|
|
|
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 |
1.058 |
1.058 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.910 |
0.000 |
0.000 |
y |
0.000 |
-17.910 |
0.000 |
z |
0.000 |
0.000 |
-18.410 |
|
Traceless |
| x | y | z |
x |
0.250 |
0.000 |
0.000 |
y |
0.000 |
0.250 |
0.000 |
z |
0.000 |
0.000 |
-0.500 |
|
Polar |
3z2-r2 | -1.001 |
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 |
1.223 |
0.000 |
0.000 |
y |
0.000 |
1.223 |
0.000 |
z |
0.000 |
0.000 |
3.902 |
<r2> (average value of r
2) Å
2
<r2> |
24.708 |
(<r2>)1/2 |
4.971 |
Jump to
S1C1
Energy calculated at B3PW91/6-311G**
| hartrees |
Energy at 0K | -514.716936 |
Energy at 298.15K | -514.716955 |
Nuclear repulsion energy | 39.165712 |
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 B3PW91/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.139 |
Cl2 |
0.000 |
0.000 |
0.469 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.269 |
|
|
|
2 |
Cl |
0.269 |
|
|
|
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 |
1.742 |
1.742 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.340 |
0.000 |
0.000 |
y |
0.000 |
-16.344 |
0.000 |
z |
0.000 |
0.000 |
-18.885 |
|
Traceless |
| x | y | z |
x |
-1.725 |
0.000 |
0.000 |
y |
0.000 |
2.769 |
0.000 |
z |
0.000 |
0.000 |
-1.043 |
|
Polar |
3z2-r2 | -2.087 |
x2-y2 | -2.996 |
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 |
1.097 |
0.000 |
0.000 |
y |
0.000 |
1.232 |
0.000 |
z |
0.000 |
0.000 |
3.845 |
<r2> (average value of r
2) Å
2
<r2> |
24.179 |
(<r2>)1/2 |
4.917 |