Vibrational Frequencies calculated at B3PW91/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
374 |
360 |
0.00 |
18.73 |
0.09 |
0.17 |
2 |
A2" |
139 |
134 |
13.99 |
0.00 |
0.75 |
0.86 |
3 |
E' |
464 |
447 |
101.94 |
3.75 |
0.75 |
0.86 |
3 |
E' |
464 |
447 |
101.95 |
3.75 |
0.75 |
0.86 |
4 |
E' |
120 |
116 |
9.15 |
3.35 |
0.75 |
0.86 |
4 |
E' |
120 |
116 |
9.15 |
3.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 840.5 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 809.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.713 |
|
|
|
2 |
Cl |
-0.238 |
|
|
|
3 |
Cl |
-0.238 |
|
|
|
4 |
Cl |
-0.238 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-57.612 |
0.000 |
0.000 |
y |
0.000 |
-57.612 |
0.000 |
z |
0.000 |
0.000 |
-51.556 |
|
Traceless |
| x | y | z |
x |
-3.028 |
0.000 |
0.000 |
y |
0.000 |
-3.028 |
0.000 |
z |
0.000 |
0.000 |
6.056 |
|
Polar |
3z2-r2 | 12.112 |
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 |
9.936 |
0.000 |
0.000 |
y |
0.000 |
9.936 |
0.000 |
z |
0.000 |
0.000 |
5.259 |
<r2> (average value of r
2) Å
2
<r2> |
263.636 |
(<r2>)1/2 |
16.237 |