GENERAL INFO

Title: /1_defect 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494416
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C11H18O32Zr6
Calculation type: Single point Structure
Method(s): m06l
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3119.57887178 Eh
Zero-point correction 0.390690 Eh
Thermal correction to Energy 0.446078 Eh
Thermal correction to Enthalpy 0.447022 Eh
Thermal correction to Gibbs Free Energy 0.313652 Eh
Sum of electronic and zero-point Energies -3119.188182 Eh
Sum of electronic and thermal Energies -3119.132794 Eh
Sum of electronic and thermal Enthalpies -3119.131850 Eh
Sum of electronic and thermal Free Energies -3119.265220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6702 1.7348 -1.5228 2.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.3322 -359.7209 -352.1489 0.3779 2.2962 -9.5557

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