GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319867
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: H38O19Ti
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 4 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2300.50126179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3230 0.6150 -2.5758 2.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
9.8081 8.9318 -78.3748 -2.4685 -6.8146 7.5258

JOB |

Energies

Energy Value Units
SCF Done: -2300.50126179 Eh
Zero-point correction 0.456443 Eh
Thermal correction to Energy 0.501351 Eh
Thermal correction to Enthalpy 0.502295 Eh
Thermal correction to Gibbs Free Energy 0.383658 Eh
Sum of electronic and zero-point Energies -2300.044819 Eh
Sum of electronic and thermal Energies -2299.999911 Eh
Sum of electronic and thermal Enthalpies -2299.998967 Eh
Sum of electronic and thermal Free Energies -2300.117604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3230 0.6150 -2.5758 2.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
9.8081 8.9318 -78.3748 -2.4685 -6.8146 7.5258

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