Program: TURBOMOLE 6.6
Formula: H 2 Fe 1 O 1
Calculation type: Geometry optimization TS
Method(s): U-DFT (pbe0, ri-j, gridsize:m3)

ATOM INFO

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry

Symmetry group of the molecule c1
Symmetry operators:
c1(z)
Charge 1
Multiplicity 4

JOB |

LOEWDIN charges from total density

Unpaired electrons from D(alpha)-D(beta)

Charge

1.000000

Dipole moment

NUC ELEC TOTAL
x -20.263158 18.137121 -2.126037
y -4.409161 4.594859 0.185699
z -0.000000 0.000000 -0.000000
μ [Debye] 5.4244

Quadrupole moment

NUC ELEC TOTAL
xx 69.291454 -78.729460 -9.438007
yy 16.411011 -27.123999 -10.712988
zz 0.000000 -12.996229 -12.996229
xy 3.662294 -2.308331 1.353963
xz 0.000000 -0.000000 0.000000
yz 0.000000 -0.000000 0.000000
1/3 trace -11.049075
Anisotropy 3.905062
Serial 1
Label a
Occupied orbitals alpha 19
Occupied orbitals beta 16
Secondary orbitals alpha 69
Secondary orbitals beta 72
Number of basis functions 88
Total energy pbe0 -1339.464098379 Eh
Zero point vibrational energy 0.0146336 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.923 (expected value: 3.750)
Selected frequency :