Jump to
S2C1
Energy calculated at HF/aug-cc-pVTZ
| hartrees |
Energy at 0K | -513.909220 |
Energy at 298.15K | -513.909217 |
HF Energy | -513.909220 |
Nuclear repulsion energy | 38.267525 |
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/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.166 |
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 HF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.203 |
|
|
|
2 |
Cl |
0.203 |
|
|
|
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 |
0.565 |
0.565 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.960 |
0.000 |
0.000 |
y |
0.000 |
-17.960 |
0.000 |
z |
0.000 |
0.000 |
-18.262 |
|
Traceless |
| x | y | z |
x |
0.151 |
0.000 |
0.000 |
y |
0.000 |
0.151 |
0.000 |
z |
0.000 |
0.000 |
-0.302 |
|
Polar |
3z2-r2 | -0.605 |
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 |
2.658 |
0.000 |
0.000 |
y |
0.000 |
2.658 |
0.000 |
z |
0.000 |
0.000 |
4.233 |
<r2> (average value of r
2) Å
2
<r2> |
24.707 |
(<r2>)1/2 |
4.971 |
Jump to
S1C1
Energy calculated at HF/aug-cc-pVTZ
| hartrees |
Energy at 0K | -513.814720 |
Energy at 298.15K | -513.814748 |
Nuclear repulsion energy | 39.759703 |
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/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.122 |
Cl2 |
0.000 |
0.000 |
0.462 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.344 |
|
|
|
2 |
Cl |
0.344 |
|
|
|
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 |
1.215 |
1.215 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.624 |
0.000 |
0.000 |
y |
0.000 |
-19.405 |
0.000 |
z |
0.000 |
0.000 |
-18.772 |
|
Traceless |
| x | y | z |
x |
2.465 |
0.000 |
0.000 |
y |
0.000 |
-1.707 |
0.000 |
z |
0.000 |
0.000 |
-0.757 |
|
Polar |
3z2-r2 | -1.514 |
x2-y2 | 2.781 |
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 |
2.543 |
0.000 |
0.000 |
y |
0.000 |
2.635 |
0.000 |
z |
0.000 |
0.000 |
4.330 |
<r2> (average value of r
2) Å
2
<r2> |
23.847 |
(<r2>)1/2 |
4.883 |