GENERAL INFO

Title: /1_defect 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494418
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C18H24O32Zr6
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: -3389.67818293 Eh
Zero-point correction 0.500031 Eh
Thermal correction to Energy 0.561749 Eh
Thermal correction to Enthalpy 0.562693 Eh
Thermal correction to Gibbs Free Energy 0.412259 Eh
Sum of electronic and zero-point Energies -3389.178152 Eh
Sum of electronic and thermal Energies -3389.116434 Eh
Sum of electronic and thermal Enthalpies -3389.115490 Eh
Sum of electronic and thermal Free Energies -3389.265924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0246 2.1033 0.7708 2.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.3957 -402.7274 -395.8618 -10.0082 1.0832 1.1331

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