GENERAL INFO

Title: /1_defect 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494419
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C11H18O31Zr6
Calculation type: Single point Minimum
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: -3044.33320331 Eh
Zero-point correction 0.383435 Eh
Thermal correction to Energy 0.437238 Eh
Thermal correction to Enthalpy 0.438182 Eh
Thermal correction to Gibbs Free Energy 0.307824 Eh
Sum of electronic and zero-point Energies -3043.949769 Eh
Sum of electronic and thermal Energies -3043.895965 Eh
Sum of electronic and thermal Enthalpies -3043.895021 Eh
Sum of electronic and thermal Free Energies -3044.025380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5261 -0.1215 -0.2212 1.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.5176 -355.6070 -355.0901 -0.5132 7.2908 1.1002

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