GENERAL INFO

Title: /Barrier_Height_M2 Defect_OH_H2O_H2O_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321117
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C35H36O33Zr6
Calculation type: Single point Minimum
Method(s): RM06
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: -4117.43287731 Eh
Zero-point correction 0.720169 Eh
Thermal correction to Energy 0.793335 Eh
Thermal correction to Enthalpy 0.794280 Eh
Thermal correction to Gibbs Free Energy 0.618573 Eh
Sum of electronic and zero-point Energies -4116.712708 Eh
Sum of electronic and thermal Energies -4116.639542 Eh
Sum of electronic and thermal Enthalpies -4116.638598 Eh
Sum of electronic and thermal Free Energies -4116.814304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8718 0.0034 -6.1784 6.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.7439 -490.0035 -479.5553 -0.0068 -5.0921 -0.0115

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