GENERAL INFO

Title: Zr_IV_OH_f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garrido Barros, Pablo
Formula: C48H57O10Zr3
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2758.33153200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.9210 61.6466 61.2189 90.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0274 451.8763 442.9299 342.3522 343.3274 789.1310

JOB |

Energies

Energy Value Units
SCF Done: -2758.33153200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.9210 61.6466 61.2189 90.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0274 451.8762 442.9298 342.3522 343.3274 789.1309

Report data Creative Commons License
This HTML file Creative Commons License